(11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C29H31ClN2O5 — CID 58363163

IUPAC(11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COc1cnc2cc(Cl)ccc2n1
InChIInChI=1S/C29H31ClN2O5/c1-27-9-7-18(33)11-16(27)3-5-19-20-8-10-29(36,28(20,2)13-23(34)26(19)27)24(35)15-37-25-14-31-22-12-17(30)4-6-21(22)32-25/h4,6-7,9,11-12,14,19-20,23,26,34,36H,3,5,8,10,13,15H2,1-2H3/t19?,20?,23?,26?,27?,28?,29-/m0/s1
InChIKeyMGVSVJSZJLKKCT-YVBWBUIDSA-N
MW523.03 g/mol
LogP4.24
Rot. Bonds4

About (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 58363163) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID58363163
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Name(11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COc1cnc2cc(Cl)ccc2n1
InChIInChI=1S/C29H31ClN2O5/c1-27-9-7-18(33)11-16(27)3-5-19-20-8-10-29(36,28(20,2)13-23(34)26(19)27)24(35)15-37-25-14-31-22-12-17(30)4-6-21(22)32-25/h4,6-7,9,11-12,14,19-20,23,26,34,36H,3,5,8,10,13,15H2,1-2H3/t19?,20?,23?,26?,27?,28?,29-/m0/s1
InChIKeyMGVSVJSZJLKKCT-YVBWBUIDSA-N
XLogP4.24
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-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 (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 58363163) is (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COc1cnc2cc(Cl)ccc2n1.
What is the InChIKey of (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MGVSVJSZJLKKCT-YVBWBUIDSA-N. The full InChI is InChI=1S/C29H31ClN2O5/c1-27-9-7-18(33)11-16(27)3-5-19-20-8-10-29(36,28(20,2)13-23(34)26(19)27)24(35)15-37-25-14-31-22-12-17(30)4-6-21(22)32-25/h4,6-7,9,11-12,14,19-20,23,26,34,36H,3,5,8,10,13,15H2,1-2H3/t19?,20?,23?,26?,27?,28?,29-/m0/s1.
What are the key properties of (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 523.03 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58363163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).