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Chemical Product CAS:32450-25-2Pyrano[3,2-a]xanthene-8,11-dione,9-[(1S,2R,3S)-2-(acetyloxy)-1,3-dimethylpentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-,(3R,4aR,6aR,12S,12aS,12bR)

CAS:32450-25-2
Pyrano[3,2-a]xanthene-8,11-dione,9-[(1S,2R,3S)-2-(acetyloxy)-1,3-dimethylpentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-,(3R,4aR,6aR,12S,12aS,12bR)

  • CAS No:

    32450-25-2
  • Name:

    Pyrano[3,2-a]xanthene-8,11-dione,9-[(1S,2R,3S)-2-(acetyloxy)-1,3-dimethylpentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-,(3R,4aR,6aR,12S,12aS,12bR)
  • Molecular Formula:

    C30H44 O8
  • Molecular Weight:

    532.66556
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Pyrano[3,2-a]xanthene-8,11-dione,9-[(1S,2R,3S ( CASNO:32450-25-2 )

Identification and Related Records
Name:
Pyrano[3,2-a]xanthene-8,11-dione,9-[(1S,2R,3S)-2-(acetyloxy)-1,3-dimethylpentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-,(3R,4aR,6aR,12S,12aS,12bR)-
CAS Registry number:
32450-25-2
Synonyms:
CochlioquinoneA
Pyrano[3,2-a]xanthene-8,11-dione, 1,2,3,4aa,5,6,6a,12,12aa,12b-decahydro-12a-hydroxy-9-(2-hydroxy-1,3-dimethylpentyl)-3b-(1-hydroxy-1-methylethyl)-6ab,12bb-dimethyl-, 9-acetate, stereoisomer (8CI)
Cochiloquinone A
Luteoleersin
[3R-[3a,4ab,6aa,9(1S*,2R*,3S*),12b,12ab,12ba]]-9-[2-(Acetyloxy)-1,3-dimethylpentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethylpyrano[3,2-a]xanthene-8,11-dione
Molecular Formula:
C30H44 O8
Molecular Weight:
532.66556
Inchi:
InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1
InChIKey:
UWSYUCZPPVXEKW-MHUJPXPPSA-N
Canonical SMILES:
CCC(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)OC(=O)C
Isomers smiles:
CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]
3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C
Chemical and Physical Properties
Appearance:
Yellow solid.
Density:
1.21 g/cm3
Boiling Point:
638.8 °C at 760 mmHg
Refractive Index:
1.553
Flash Point:
200.1 °C
Water:
Soluble in 100% ethanol, methanol, dimethyl formamide or DMSO.
Solubilities:
Soluble in 100% ethanol, methanol, dimethyl formamide or DMSO.
Computed Properties:
Molecular Weight:532.66556 [g/mol]
Molecular Formula:C30H44O8
XLogP3-AA:3.4
H-Bond Donor:2
H-Bond Acceptor:8
Rotatable Bond Count:7
Tautomer Count:7
Exact Mass:532.303618
MonoIsotopic Mass:532.303618
Topological Polar Surface Area:119
Heavy Atom Count:38
Formal Charge:0
Complexity:1070
Isotope Atom Count:0
Defined Atom Stereocenter Count:9
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:7
Feature 3D Donor Count:2
Feature 3D Hydrophobe Count:4
Feature 3D Ring Count:4
Effective Rotor Count:8.6
Conformer Sampling RMSD:1
CID Conformer Count:11
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