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

C29H32N2O5 — CID 58363202

IUPAC(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-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)COc1cnc2ccccc2n1
InChIInChI=1S/C29H32N2O5/c1-27-11-9-18(32)13-17(27)7-8-19-20-10-12-29(35,28(20,2)14-23(33)26(19)27)24(34)16-36-25-15-30-21-5-3-4-6-22(21)31-25/h3-6,9,11,13,15,19-20,23,26,33,35H,7-8,10,12,14,16H2,1-2H3/t19?,20?,23?,26?,27?,28?,29-/m0/s1
InChIKeyTXXGLSDMORSCQX-YVBWBUIDSA-N
MW488.58 g/mol
LogP3.59
Rot. Bonds4

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

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 58363202) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID58363202
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-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)COc1cnc2ccccc2n1
InChIInChI=1S/C29H32N2O5/c1-27-11-9-18(32)13-17(27)7-8-19-20-10-12-29(35,28(20,2)14-23(33)26(19)27)24(34)16-36-25-15-30-21-5-3-4-6-22(21)31-25/h3-6,9,11,13,15,19-20,23,26,33,35H,7-8,10,12,14,16H2,1-2H3/t19?,20?,23?,26?,27?,28?,29-/m0/s1
InChIKeyTXXGLSDMORSCQX-YVBWBUIDSA-N
XLogP3.59
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-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)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 58363202) is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-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)COc1cnc2ccccc2n1.
What is the InChIKey of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is TXXGLSDMORSCQX-YVBWBUIDSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-27-11-9-18(32)13-17(27)7-8-19-20-10-12-29(35,28(20,2)14-23(33)26(19)27)24(34)16-36-25-15-30-21-5-3-4-6-22(21)31-25/h3-6,9,11,13,15,19-20,23,26,33,35H,7-8,10,12,14,16H2,1-2H3/t19?,20?,23?,26?,27?,28?,29-/m0/s1.
What are the key properties of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 488.58 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58363202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).