[(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

C34H39NO5S — CID 58362899

IUPAC[(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
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)C1CC1)C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C34H39NO5S/c1-32-15-13-23(36)17-22(32)10-11-24-25-14-16-34(40-31(39)21-7-8-21,33(25,2)18-27(37)30(24)32)28(38)19-41-29-12-9-20-5-3-4-6-26(20)35-29/h3-6,9,12,17,21,24-25,27,30,37H,7-8,10-11,13-16,18-19H2,1-2H3/t24?,25?,27?,30?,32?,33?,34-/m0/s1
InChIKeyFAOHDVKEZNGCDC-INHWUEIWSA-N
MW573.76 g/mol
LogP6.09
Rot. Bonds6

About [(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

[(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 (PubChem CID 58362899) has the molecular formula C34H39NO5S and a molecular weight of 573.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58362899
Molecular FormulaC34H39NO5S
Molecular Weight573.76 g/mol
Exact Mass573.25
IUPAC Name[(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
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)C1CC1)C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C34H39NO5S/c1-32-15-13-23(36)17-22(32)10-11-24-25-14-16-34(40-31(39)21-7-8-21,33(25,2)18-27(37)30(24)32)28(38)19-41-29-12-9-20-5-3-4-6-26(20)35-29/h3-6,9,12,17,21,24-25,27,30,37H,7-8,10-11,13-16,18-19H2,1-2H3/t24?,25?,27?,30?,32?,33?,34-/m0/s1
InChIKeyFAOHDVKEZNGCDC-INHWUEIWSA-N
XLogP6.09
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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)-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,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7566354
(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,9R,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 126455596
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-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 12881379
[(8S,9S,10R,11S,13S,14S,17R)-17-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] 2-methylsulfanylacetate
CID 14585156
[(8R,9R,10R,11R,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 124918581
1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone
CID 75304536
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68846822
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-phthalazin-1-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58363200
(17R)-17-amino-11-hydroxy-10,13-dimethyl-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 142968379

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)C1CC1)C(=O)CSc1ccc2ccccc2n1.
What is the InChIKey of [(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?
The InChIKey is FAOHDVKEZNGCDC-INHWUEIWSA-N. The full InChI is InChI=1S/C34H39NO5S/c1-32-15-13-23(36)17-22(32)10-11-24-25-14-16-34(40-31(39)21-7-8-21,33(25,2)18-27(37)30(24)32)28(38)19-41-29-12-9-20-5-3-4-6-26(20)35-29/h3-6,9,12,17,21,24-25,27,30,37H,7-8,10-11,13-16,18-19H2,1-2H3/t24?,25?,27?,30?,32?,33?,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 573.76 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate is sourced from PubChem (CID 58362899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).