(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C28H35NO4S — CID 58362738

IUPAC(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSCCc1ccccn1
InChIInChI=1S/C28H35NO4S/c1-26-11-8-20(30)15-18(26)6-7-21-22-9-12-28(33,27(22,2)16-23(31)25(21)26)24(32)17-34-14-10-19-5-3-4-13-29-19/h3-5,8,11,13,15,21-23,25,31,33H,6-7,9-10,12,14,16-17H2,1-2H3/t21?,22?,23?,25?,26?,27?,28-/m0/s1
InChIKeyQGVRIANSBVILDV-XRWKYGHOSA-N
MW481.66 g/mol
LogP3.94
Rot. Bonds6

About (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 58362738) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID58362738
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSCCc1ccccn1
InChIInChI=1S/C28H35NO4S/c1-26-11-8-20(30)15-18(26)6-7-21-22-9-12-28(33,27(22,2)16-23(31)25(21)26)24(32)17-34-14-10-19-5-3-4-13-29-19/h3-5,8,11,13,15,21-23,25,31,33H,6-7,9-10,12,14,16-17H2,1-2H3/t21?,22?,23?,25?,26?,27?,28-/m0/s1
InChIKeyQGVRIANSBVILDV-XRWKYGHOSA-N
XLogP3.94
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(6-methyl-2-pyridinyl)sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160793894
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57403536
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
potassium;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydride
CID 175553259
17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 53395215
(17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 158234282
acetic acid;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66579016
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
11,17-dihydroxy-10,13-dimethyl-17-[2-(1-sulfanylethoxy)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123889389

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 58362738) is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSCCc1ccccn1.
What is the InChIKey of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is QGVRIANSBVILDV-XRWKYGHOSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-26-11-8-20(30)15-18(26)6-7-21-22-9-12-28(33,27(22,2)16-23(31)25(21)26)24(32)17-34-14-10-19-5-3-4-13-29-19/h3-5,8,11,13,15,21-23,25,31,33H,6-7,9-10,12,14,16-17H2,1-2H3/t21?,22?,23?,25?,26?,27?,28-/m0/s1.
What are the key properties of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 481.66 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58362738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).