(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

C32H55O5PS3 — CID 158098817

IUPAC(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
SMILESC.C.C.C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(OC)OC)cc3)C[C@@]21C.S.S.S
InChIInChI=1S/C29H37O5P.3CH4.3H2S/c1-5-15-29(31)16-14-26-24-12-8-20-17-21(30)9-13-23(20)27(24)25(18-28(26,29)2)19-6-10-22(11-7-19)35(32,33-3)34-4;;;;;;/h5-7,10-11,17,24-26,31H,1,8-9,12-16,18H2,2-4H3;3*1H4;3*1H2/t24-,25+,26-,28-,29-;;;;;;/m0....../s1
InChIKeyFOZRWUZZMPZSBY-WSBUBTTKSA-N
MW646.96 g/mol
LogP8.25
Rot. Bonds6

About (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

(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 (PubChem CID 158098817) has the molecular formula C32H55O5PS3 and a molecular weight of 646.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158098817
Molecular FormulaC32H55O5PS3
Molecular Weight646.96 g/mol
Exact Mass646.29
IUPAC Name(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
SMILESC.C.C.C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(OC)OC)cc3)C[C@@]21C.S.S.S
InChIInChI=1S/C29H37O5P.3CH4.3H2S/c1-5-15-29(31)16-14-26-24-12-8-20-17-21(30)9-13-23(20)27(24)25(18-28(26,29)2)19-6-10-22(11-7-19)35(32,33-3)34-4;;;;;;/h5-7,10-11,17,24-26,31H,1,8-9,12-16,18H2,2-4H3;3*1H4;3*1H2/t24-,25+,26-,28-,29-;;;;;;/m0....../s1
InChIKeyFOZRWUZZMPZSBY-WSBUBTTKSA-N
XLogP8.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.96
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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 with MolForge

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Related Compounds

(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18649218
(8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 143531191
(8S,11R,13S,14S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 59204353
(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
4-[(8S,11R,13S,14S)-17-hydroxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoic acid
CID 23650949
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
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
2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163199020
(11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10161883
(13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70952881
(8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67787746
(8S,11R,13R,14S,17S)-11-[4-[4-(dimethylamino)phenyl]phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67784626

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.C.C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(OC)OC)cc3)C[C@@]21C.S.S.S.
What is the InChIKey of (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?
The InChIKey is FOZRWUZZMPZSBY-WSBUBTTKSA-N. The full InChI is InChI=1S/C29H37O5P.3CH4.3H2S/c1-5-15-29(31)16-14-26-24-12-8-20-17-21(30)9-13-23(20)27(24)25(18-28(26,29)2)19-6-10-22(11-7-19)35(32,33-3)34-4;;;;;;/h5-7,10-11,17,24-26,31H,1,8-9,12-16,18H2,2-4H3;3*1H4;3*1H2/t24-,25+,26-,28-,29-;;;;;;/m0....../s1.
What are the key properties of (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?
(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 has a molecular weight of 646.96 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158098817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).