[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

C35H35NO6S — CID 58362851

IUPAC[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C35H35NO6S/c1-33-15-13-23(37)18-22(33)10-11-24-25-14-16-35(34(25,2)19-27(38)31(24)33,42-32(40)28-8-5-17-41-28)29(39)20-43-30-12-9-21-6-3-4-7-26(21)36-30/h3-9,12-13,15,17-18,24-25,27,31,38H,10-11,14,16,19-20H2,1-2H3/t24?,25?,27?,31?,33?,34?,35-/m0/s1
InChIKeyUCBPKTZTMFHNOG-CPQPHIBHSA-N
MW597.73 g/mol
LogP6.36
Rot. Bonds6

About [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 58362851) has the molecular formula C35H35NO6S and a molecular weight of 597.73 g/mol. Its IUPAC name is [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
PubChem CID58362851
Molecular FormulaC35H35NO6S
Molecular Weight597.73 g/mol
Exact Mass597.22
IUPAC Name[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C35H35NO6S/c1-33-15-13-23(37)18-22(33)10-11-24-25-14-16-35(34(25,2)19-27(38)31(24)33,42-32(40)28-8-5-17-41-28)29(39)20-43-30-12-9-21-6-3-4-7-26(21)36-30/h3-9,12-13,15,17-18,24-25,27,31,38H,10-11,14,16,19-20H2,1-2H3/t24?,25?,27?,31?,33?,34?,35-/m0/s1
InChIKeyUCBPKTZTMFHNOG-CPQPHIBHSA-N
XLogP6.36
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(11S,16R,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 58362904
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 57392164
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70508633
[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-fluorobenzoate
CID 58362940
[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate
CID 58362899
[(11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70991164
(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 160891651
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-phenylacetate
CID 15292945
(4R,6R,8S,11S)-11-ethoxy-6,9,13-trimethyl-8-(2-quinolin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 159590141
(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
[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129448466
[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129441195

Frequently Asked Questions

What is the IUPAC name of [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The IUPAC name of [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 58362851) is [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.
What is the SMILES notation for [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The canonical SMILES for [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1ccc2ccccc2n1.
What is the InChIKey of [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The InChIKey is UCBPKTZTMFHNOG-CPQPHIBHSA-N. The full InChI is InChI=1S/C35H35NO6S/c1-33-15-13-23(37)18-22(33)10-11-24-25-14-16-35(34(25,2)19-27(38)31(24)33,42-32(40)28-8-5-17-41-28)29(39)20-43-30-12-9-21-6-3-4-7-26(21)36-30/h3-9,12-13,15,17-18,24-25,27,31,38H,10-11,14,16,19-20H2,1-2H3/t24?,25?,27?,31?,33?,34?,35-/m0/s1.
What are the key properties of [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate has a molecular weight of 597.73 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is sourced from PubChem (CID 58362851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).