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

C30H33ClN2O5 — CID 58362749

IUPAC(11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)COc1cnc2cc(Cl)ccc2n1
InChIInChI=1S/C30H33ClN2O5/c1-16-10-21-20-6-4-17-11-19(34)8-9-28(17,2)27(20)24(35)13-29(21,3)30(16,37)25(36)15-38-26-14-32-23-12-18(31)5-7-22(23)33-26/h5,7-9,11-12,14,16,20-21,24,27,35,37H,4,6,10,13,15H2,1-3H3/t16-,20?,21?,24?,27?,28?,29?,30+/m1/s1
InChIKeyJWHBXEMAIXBUJA-PDYOKEPMSA-N
MW537.06 g/mol
LogP4.49
Rot. Bonds4

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

(11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 58362749) has the molecular formula C30H33ClN2O5 and a molecular weight of 537.06 g/mol. Its IUPAC name is (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID58362749
Molecular FormulaC30H33ClN2O5
Molecular Weight537.06 g/mol
Exact Mass536.21
IUPAC Name(11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)COc1cnc2cc(Cl)ccc2n1
InChIInChI=1S/C30H33ClN2O5/c1-16-10-21-20-6-4-17-11-19(34)8-9-28(17,2)27(20)24(35)13-29(21,3)30(16,37)25(36)15-38-26-14-32-23-12-18(31)5-7-22(23)33-26/h5,7-9,11-12,14,16,20-21,24,27,35,37H,4,6,10,13,15H2,1-3H3/t16-,20?,21?,24?,27?,28?,29?,30+/m1/s1
InChIKeyJWHBXEMAIXBUJA-PDYOKEPMSA-N
XLogP4.49
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-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 (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 58362749) is (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-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 (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)COc1cnc2cc(Cl)ccc2n1.
What is the InChIKey of (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JWHBXEMAIXBUJA-PDYOKEPMSA-N. The full InChI is InChI=1S/C30H33ClN2O5/c1-16-10-21-20-6-4-17-11-19(34)8-9-28(17,2)27(20)24(35)13-29(21,3)30(16,37)25(36)15-38-26-14-32-23-12-18(31)5-7-22(23)33-26/h5,7-9,11-12,14,16,20-21,24,27,35,37H,4,6,10,13,15H2,1-3H3/t16-,20?,21?,24?,27?,28?,29?,30+/m1/s1.
What are the key properties of (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 537.06 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R,17R)-17-[2-(6-chloroquinoxalin-2-yl)oxyacetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58362749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).