[(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

C37H38FNO5S — CID 58362940

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] 2-fluorobenzoate
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1ccccc1F)C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C37H38FNO5S/c1-35-17-15-24(40)19-23(35)12-13-25-27-16-18-37(36(27,2)20-30(41)33(25)35,44-34(43)26-8-4-5-9-28(26)38)31(42)21-45-32-14-11-22-7-3-6-10-29(22)39-32/h3-11,14,19,25,27,30,33,41H,12-13,15-18,20-21H2,1-2H3/t25?,27?,30?,33?,35?,36?,37-/m0/s1
InChIKeyIVPCHLUNAYAWAB-UWDPTJCBSA-N
MW627.78 g/mol
LogP7.13
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] 2-fluorobenzoate

[(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 (PubChem CID 58362940) has the molecular formula C37H38FNO5S and a molecular weight of 627.78 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] 2-fluorobenzoate.

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] 2-fluorobenzoate
PubChem CID58362940
Molecular FormulaC37H38FNO5S
Molecular Weight627.78 g/mol
Exact Mass627.25
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] 2-fluorobenzoate
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1ccccc1F)C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C37H38FNO5S/c1-35-17-15-24(40)19-23(35)12-13-25-27-16-18-37(36(27,2)20-30(41)33(25)35,44-34(43)26-8-4-5-9-28(26)38)31(42)21-45-32-14-11-22-7-3-6-10-29(22)39-32/h3-11,14,19,25,27,30,33,41H,12-13,15-18,20-21H2,1-2H3/t25?,27?,30?,33?,35?,36?,37-/m0/s1
InChIKeyIVPCHLUNAYAWAB-UWDPTJCBSA-N
XLogP7.13
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 57.13
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] 2-fluorobenzoate 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] cyclopropanecarboxylate
CID 58362899
[(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
(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,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
[(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
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
(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
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58480536
[(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
[(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)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70689840
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-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-oxoethyl] propyl carbonate
CID 70582865

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] 2-fluorobenzoate?
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] 2-fluorobenzoate (CID 58362940) 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] 2-fluorobenzoate.
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] 2-fluorobenzoate?
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] 2-fluorobenzoate is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1ccccc1F)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] 2-fluorobenzoate?
The InChIKey is IVPCHLUNAYAWAB-UWDPTJCBSA-N. The full InChI is InChI=1S/C37H38FNO5S/c1-35-17-15-24(40)19-23(35)12-13-25-27-16-18-37(36(27,2)20-30(41)33(25)35,44-34(43)26-8-4-5-9-28(26)38)31(42)21-45-32-14-11-22-7-3-6-10-29(22)39-32/h3-11,14,19,25,27,30,33,41H,12-13,15-18,20-21H2,1-2H3/t25?,27?,30?,33?,35?,36?,37-/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] 2-fluorobenzoate?
[(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 has a molecular weight of 627.78 g/mol, XLogP of 7.13, 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] 2-fluorobenzoate is sourced from PubChem (CID 58362940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).