(8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C24H36O4S — CID 88810149

IUPAC(8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC(C(=O)CS)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)CCCO
InChIInChI=1S/C24H36O4S/c1-22-8-4-16(26)12-15(22)13-17(20(27)14-29)21-18(22)5-9-23(2)19(21)6-10-24(23,28)7-3-11-25/h12,17-19,21,25,28-29H,3-11,13-14H2,1-2H3/t17?,18-,19+,21-,22+,23+,24?/m1/s1
InChIKeyPJNCTBTYRZSFSW-MZRQJQHESA-N
MW420.62 g/mol
LogP3.75
Rot. Bonds5

About (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 88810149) has the molecular formula C24H36O4S and a molecular weight of 420.62 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID88810149
Molecular FormulaC24H36O4S
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Name(8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC(C(=O)CS)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)CCCO
InChIInChI=1S/C24H36O4S/c1-22-8-4-16(26)12-15(22)13-17(20(27)14-29)21-18(22)5-9-23(2)19(21)6-10-24(23,28)7-3-11-25/h12,17-19,21,25,28-29H,3-11,13-14H2,1-2H3/t17?,18-,19+,21-,22+,23+,24?/m1/s1
InChIKeyPJNCTBTYRZSFSW-MZRQJQHESA-N
XLogP3.75
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
3-[(7R,8R,9S,10R,13S,14S,17R)-7-(3-chloropropyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70517961
17-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461854
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18396884
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696
methyl 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 57181900
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57025711
(7S,8R,9S,10R,13S,14S,15R,17R)-17-acetyl-7,15,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14302945
2-[(7R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 67999227

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 88810149) is (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC(C(=O)CS)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)CCCO.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is PJNCTBTYRZSFSW-MZRQJQHESA-N. The full InChI is InChI=1S/C24H36O4S/c1-22-8-4-16(26)12-15(22)13-17(20(27)14-29)21-18(22)5-9-23(2)19(21)6-10-24(23,28)7-3-11-25/h12,17-19,21,25,28-29H,3-11,13-14H2,1-2H3/t17?,18-,19+,21-,22+,23+,24?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 420.62 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-7-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88810149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).