(8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane

C29H43O3PS3 — CID 159170196

IUPAC(8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane
SMILESC=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(C)(C)=O)cc3)C[C@@]21C.S.S.S
InChIInChI=1S/C29H37O3P.3H2S/c1-18(2)29(31)15-14-26-24-12-8-20-16-21(30)9-13-23(20)27(24)25(17-28(26,29)3)19-6-10-22(11-7-19)33(4,5)32;;;/h6-7,10-11,16,24-26,31H,1,8-9,12-15,17H2,2-5H3;3*1H2/t24-,25+,26-,28-,29+;;;/m0.../s1
InChIKeyKLOZLNBGYKNONQ-XQMLQTPFSA-N
MW566.84 g/mol
LogP6.48
Rot. Bonds3

About (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane

(8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane (PubChem CID 159170196) has the molecular formula C29H43O3PS3 and a molecular weight of 566.84 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane.

Molecular Properties

Compound Name(8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane
PubChem CID159170196
Molecular FormulaC29H43O3PS3
Molecular Weight566.84 g/mol
Exact Mass566.21
IUPAC Name(8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane
SMILESC=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(C)(C)=O)cc3)C[C@@]21C.S.S.S
InChIInChI=1S/C29H37O3P.3H2S/c1-18(2)29(31)15-14-26-24-12-8-20-16-21(30)9-13-23(20)27(24)25(17-28(26,29)3)19-6-10-22(11-7-19)33(4,5)32;;;/h6-7,10-11,16,24-26,31H,1,8-9,12-15,17H2,2-5H3;3*1H2/t24-,25+,26-,28-,29+;;;/m0.../s1
InChIKeyKLOZLNBGYKNONQ-XQMLQTPFSA-N
XLogP6.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.84
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane with MolForge

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Related Compounds

(17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90393058
17-acetyl-11-(4-aminophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 85448960
(8S,11R,13S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138642914
methoxy-[4-[(8S,11R,13S,14S)-13-methyl-3'-methylidene-3-oxospiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-11-yl]phenyl]phosphinic acid
CID 143531162
(8S,11R,13S,14S,17R)-11-(4-dimethoxyphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;methane;sulfane
CID 158098817
17-hydroxy-13-methyl-11-(4-methylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 13278691
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;methane
CID 158784137
(13S,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 146156337
(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane
CID 158581829
(8S,11R,13S,14S,17S)-11-(4-methoxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 57258456
(11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145492978
2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 177277198

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane?
The IUPAC name of (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane (CID 159170196) is (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane.
What is the SMILES notation for (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane?
The canonical SMILES for (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane is C=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(C)(C)=O)cc3)C[C@@]21C.S.S.S.
What is the InChIKey of (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane?
The InChIKey is KLOZLNBGYKNONQ-XQMLQTPFSA-N. The full InChI is InChI=1S/C29H37O3P.3H2S/c1-18(2)29(31)15-14-26-24-12-8-20-16-21(30)9-13-23(20)27(24)25(17-28(26,29)3)19-6-10-22(11-7-19)33(4,5)32;;;/h6-7,10-11,16,24-26,31H,1,8-9,12-15,17H2,2-5H3;3*1H2/t24-,25+,26-,28-,29+;;;/m0.../s1.
What are the key properties of (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane?
(8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane has a molecular weight of 566.84 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17R)-11-(4-dimethylphosphorylphenyl)-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;sulfane is sourced from PubChem (CID 159170196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).