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Chemical Product CAS:481-29-8Androstan-17-one,3-hydroxy-, (3b,5a)-

CAS:481-29-8
Androstan-17-one,3-hydroxy-, (3b,5a)-

  • CAS No:

    481-29-8
  • Name:

    Androstan-17-one,3-hydroxy-, (3b,5a)-
  • Molecular Formula:

    C19H30O2
  • Molecular Weight:

    290.44
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Androstan-17-one,3-hydroxy-, (3b,5a)- ( CASNO:481-29-8 )

Identification and Related Records
Name:
Androstan-17-one,3-hydroxy-, (3b,5a)-
CAS Registry number:
481-29-8
Iupac name:
(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,
12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Synonyms:
5a-Androstan-17-one, 3b-hydroxy- (8CI)
3-Epiandrosterone
3b-Androsterone
3b-Hydroxy-17-oxo-5a-androstane
3b-Hydroxy-5a-androstan-17-one
3b-Hydroxy-5a-androstane-17-one
3b-Hydroxyandrostan-17-one
3b-Hydroxyetioallocholan-17-one
3b-OH-5a-Androstane-17-one
5a-Androstan-17-one-3b-ol
5a-Androstan-3b-ol-17-one
5a-Androstane-3b-ol-17-one
Androsterone, epi-
Androsterone, trans-
Isoandrosterone
NSC 93996
d-Epiandrosterone
epi-Androsterone
iso-Androsterone
trans-Androsterone
EINECS(EC#):
207-563-3
Molecular Formula:
C19H30O2
Molecular Weight:
290.44
Inchi:
InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,18?,19?/m0/s1
InChIKey:
QGXBDMJGAMFCBF-DPSNFPCPSA-N
Canonical SMILES:
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Isomers smiles:
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
Chemical and Physical Properties
Appearance:
white to off-white crystalline powder
Density:
1.085 g/cm3
Melting Point:
171-177℃
Boiling Point:
413.1 °C at 760 mmHg
Vapour:
0mmHg at 25°C
Refractive Index:
1.536
Flash Point:
176.4 °C
Alpha:
91 o (C=1, CH3OH)
Water:
practically insoluble
Solubilities:
practically insoluble
Stability:
Stable under normal temperatures and pressures.
Storage temp:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Hormones and antibiotics room.
Computed Properties:
Molecular Weight:290.4403 [g/mol]
Molecular Formula:C19H30O2
XLogP3:3.7
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:2
Exact Mass:290.22458
MonoIsotopic Mass:290.22458
Topological Polar Surface Area:37.3
Heavy Atom Count:21
Formal Charge:0
Complexity:459
Isotope Atom Count:0
Defined Atom Stereocenter Count:7
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:4
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:1
Safety and Handling
Safety Statements:
S24/25
Safety:
Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
WGK Germany:3
Specification:
The IUPAC name of?Epiandrosterone is?(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one. With the?CAS registry number 481-29-8, it is also named as?3beta-Hydroxyetioallocholan-17-one. The?product's categories are?pharmaceutical intermediates; steroids; 17-ketosteroids; biochemistry; hydroxyketosteroids.?It?is?white to off-white crystalline powder whih?is used for steroid hormone drug.?It was first isolated in 1931, by Adolf Friedrich Johann Butenandt and Kurt Tscherning. Additionally, Epiandrosterone should be sealed in the container?that the container is placed in the cool and dry aera.?Furthermore, people ahould?not breathe dust and avoid contact with skin and eyes. The other characteristics of this product can be summarized as:?(1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Index of Refraction: 1.536; (7)Molar Refractivity: 83.49 cm3; (8)Molar Volume: 267.6 cm3; (9)Polarizability: 33.1×10-24 cm3; (10)Surface Tension: 41.1 dyne/cm; (11)Enthalpy of Vaporization: 76.93 kJ/mol; (12)Vapour Pressure: 1.5E-08 mmHg at 25°C; (13)Tautomer Count: 2; (14)Exact Mass: 290.22458; (15)MonoIsotopic Mass: 290.22458; (16)Topological Polar Surface Area: 37.3; (17)Heavy Atom Count: 21; (18)Complexity: 459. Preparation of?Epiandrosterone: It?can?be converted from the natural steroids androstanediol via 17β-hydroxysteroid dehydrogenase or from androstanedione via 3β-hydroxysteroid dehydrogenase. And it?is also naturally?obtained by the enzyme 5-alpha reductase from the adrenal hormone dehydroepiandrosterone (DHEA). People can use the following data to convert to the molecule structure.
1.SMILES:O=C2[C@]1(CC[C@H]3[C@H]([C@@H]1CC2)CC[C@H]4C[C@@H](O)CC[C@]34C)C
2. InChI:InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1.
Use and Manufacturing
Usage:
A metabolite of testosterone or androstenedione with a 3-alpha-hydroxyl group and without the double bond.
Biomedical Effects and Toxicity
Therapeutic Uses:
A steroid hormone that is present in normal human urine as a minor constituent , it is a less active 3β-isomer of the androgen Androsterone (A635535). Controlled Substance.
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