[(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

C36H37NO6S — CID 58362904

IUPAC[(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
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C36H37NO6S/c1-21-17-26-25-12-11-23-18-24(38)14-15-34(23,2)32(25)28(39)19-35(26,3)36(21,43-33(41)29-9-6-16-42-29)30(40)20-44-31-13-10-22-7-4-5-8-27(22)37-31/h4-10,13-16,18,21,25-26,28,32,39H,11-12,17,19-20H2,1-3H3/t21-,25?,26?,28?,32?,34?,35?,36+/m1/s1
InChIKeyCDGAIDCTRSCURU-QCRJUXHCSA-N
MW611.76 g/mol
LogP6.61
Rot. Bonds6

About [(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

[(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 (PubChem CID 58362904) has the molecular formula C36H37NO6S and a molecular weight of 611.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58362904
Molecular FormulaC36H37NO6S
Molecular Weight611.76 g/mol
Exact Mass611.23
IUPAC Name[(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
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C36H37NO6S/c1-21-17-26-25-12-11-23-18-24(38)14-15-34(23,2)32(25)28(39)19-35(26,3)36(21,43-33(41)29-9-6-16-42-29)30(40)20-44-31-13-10-22-7-4-5-8-27(22)37-31/h4-10,13-16,18,21,25-26,28,32,39H,11-12,17,19-20H2,1-3H3/t21-,25?,26?,28?,32?,34?,35?,36+/m1/s1
InChIKeyCDGAIDCTRSCURU-QCRJUXHCSA-N
XLogP6.61
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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)-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
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57398379
(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
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-[(6-methyl-2-pyridinyl)sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57396603
[(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
[(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
(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160793893
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 11260328
(1S,2S,4R,8S,9S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-quinolin-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 143377702
(4S,8R,9S,11S,13R)-6-(furan-2-carbonyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 118913591

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CSc1ccc2ccccc2n1.
What is the InChIKey of [(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?
The InChIKey is CDGAIDCTRSCURU-QCRJUXHCSA-N. The full InChI is InChI=1S/C36H37NO6S/c1-21-17-26-25-12-11-23-18-24(38)14-15-34(23,2)32(25)28(39)19-35(26,3)36(21,43-33(41)29-9-6-16-42-29)30(40)20-44-31-13-10-22-7-4-5-8-27(22)37-31/h4-10,13-16,18,21,25-26,28,32,39H,11-12,17,19-20H2,1-3H3/t21-,25?,26?,28?,32?,34?,35?,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 611.76 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58362904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).