(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C31H35NO4S — CID 57391329

IUPAC(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nccc2ccccc12
InChIInChI=1S/C31H35NO4S/c1-18-14-24-23-9-8-20-15-21(33)10-12-29(20,2)27(23)25(34)16-30(24,3)31(18,36)26(35)17-37-28-22-7-5-4-6-19(22)11-13-32-28/h4-7,10-13,15,18,23-25,27,34,36H,8-9,14,16-17H2,1-3H3/t18-,23+,24+,25+,27-,29+,30+,31+/m1/s1
InChIKeyCSKLWFNLWNFCCY-BYHALHFSSA-N
MW517.69 g/mol
LogP5.15
Rot. Bonds4

About (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57391329) has the molecular formula C31H35NO4S and a molecular weight of 517.69 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID57391329
Molecular FormulaC31H35NO4S
Molecular Weight517.69 g/mol
Exact Mass517.23
IUPAC Name(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nccc2ccccc12
InChIInChI=1S/C31H35NO4S/c1-18-14-24-23-9-8-20-15-21(33)10-12-29(20,2)27(23)25(34)16-30(24,3)31(18,36)26(35)17-37-28-22-7-5-4-6-19(22)11-13-32-28/h4-7,10-13,15,18,23-25,27,34,36H,8-9,14,16-17H2,1-3H3/t18-,23+,24+,25+,27-,29+,30+,31+/m1/s1
InChIKeyCSKLWFNLWNFCCY-BYHALHFSSA-N
XLogP5.15
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57391329) is (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nccc2ccccc12.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CSKLWFNLWNFCCY-BYHALHFSSA-N. The full InChI is InChI=1S/C31H35NO4S/c1-18-14-24-23-9-8-20-15-21(33)10-12-29(20,2)27(23)25(34)16-30(24,3)31(18,36)26(35)17-37-28-22-7-5-4-6-19(22)11-13-32-28/h4-7,10-13,15,18,23-25,27,34,36H,8-9,14,16-17H2,1-3H3/t18-,23+,24+,25+,27-,29+,30+,31+/m1/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 517.69 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57391329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).