(11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

C27H33NO5S — CID 58363060

IUPAC(11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCc1ccc([S@](=O)NC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)cc1
InChIInChI=1S/C27H33NO5S/c1-16-4-7-19(8-5-16)34(33)28-24(31)27(32)13-11-21-20-9-6-17-14-18(29)10-12-25(17,2)23(20)22(30)15-26(21,27)3/h4-5,7-8,10,12,14,20-23,30,32H,6,9,11,13,15H2,1-3H3,(H,28,31)/t20?,21?,22?,23?,25?,26?,27-,34-/m0/s1
InChIKeyNCLSHNXUKKZRJI-YVIQPMJCSA-N
MW483.63 g/mol
LogP3.14
Rot. Bonds3

About (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 58363060) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID58363060
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCc1ccc([S@](=O)NC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)cc1
InChIInChI=1S/C27H33NO5S/c1-16-4-7-19(8-5-16)34(33)28-24(31)27(32)13-11-21-20-9-6-17-14-18(29)10-12-25(17,2)23(20)22(30)15-26(21,27)3/h4-5,7-8,10,12,14,20-23,30,32H,6,9,11,13,15H2,1-3H3,(H,28,31)/t20?,21?,22?,23?,25?,26?,27-,34-/m0/s1
InChIKeyNCLSHNXUKKZRJI-YVIQPMJCSA-N
XLogP3.14
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

(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
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
(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
methyl (17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59787937
2-[(8S,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]phenanthren-17-yl]-2-oxoacetic acid
CID 22874602
(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
(8S,9S,10R,13S,14S,17R)-17-(2-amino-2-hydroxyacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 68553226
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
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
butanedioic acid;bis((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 66604313
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

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (CID 58363060) is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is Cc1ccc([S@](=O)NC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)cc1.
What is the InChIKey of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is NCLSHNXUKKZRJI-YVIQPMJCSA-N. The full InChI is InChI=1S/C27H33NO5S/c1-16-4-7-19(8-5-16)34(33)28-24(31)27(32)13-11-21-20-9-6-17-14-18(29)10-12-25(17,2)23(20)22(30)15-26(21,27)3/h4-5,7-8,10,12,14,20-23,30,32H,6,9,11,13,15H2,1-3H3,(H,28,31)/t20?,21?,22?,23?,25?,26?,27-,34-/m0/s1.
What are the key properties of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 483.63 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 58363060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).