(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C40H58O8S — CID 87141259

IUPAC(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@]12CC[C@@](O)(OS(=O)(=O)O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C21H30O2.C19H28O6S/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-17-9-10-19(21,25-26(22,23)24)11-12(17)3-4-13-14-5-6-16(20)18(14,2)8-7-15(13)17/h12,16-19H,4-11H2,1-3H3;3,13-15,21H,4-11H2,1-2H3,(H,22,23,24)/t16-,17+,18-,19-,20-,21+;13?,14?,15?,17-,18-,19+/m00/s1
InChIKeyRVVRWIAVHKRDSA-GLUXBNNMSA-N
MW698.96 g/mol
LogP7.75
Rot. Bonds3

About (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 87141259) has the molecular formula C40H58O8S and a molecular weight of 698.96 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID87141259
Molecular FormulaC40H58O8S
Molecular Weight698.96 g/mol
Exact Mass698.39
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@]12CC[C@@](O)(OS(=O)(=O)O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C21H30O2.C19H28O6S/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-17-9-10-19(21,25-26(22,23)24)11-12(17)3-4-13-14-5-6-16(20)18(14,2)8-7-15(13)17/h12,16-19H,4-11H2,1-3H3;3,13-15,21H,4-11H2,1-2H3,(H,22,23,24)/t16-,17+,18-,19-,20-,21+;13?,14?,15?,17-,18-,19+/m00/s1
InChIKeyRVVRWIAVHKRDSA-GLUXBNNMSA-N
XLogP7.75
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.96
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Related Compounds

(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 67436653
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71108123
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;oxolane
CID 156789649
[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] acetate
CID 70695056
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67894863
(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 140996512

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 87141259) is (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@]12CC[C@@](O)(OS(=O)(=O)O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is RVVRWIAVHKRDSA-GLUXBNNMSA-N. The full InChI is InChI=1S/C21H30O2.C19H28O6S/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-17-9-10-19(21,25-26(22,23)24)11-12(17)3-4-13-14-5-6-16(20)18(14,2)8-7-15(13)17/h12,16-19H,4-11H2,1-3H3;3,13-15,21H,4-11H2,1-2H3,(H,22,23,24)/t16-,17+,18-,19-,20-,21+;13?,14?,15?,17-,18-,19+/m00/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 698.96 g/mol, XLogP of 7.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 87141259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).