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

C30H34N2O5 — CID 157165594

IUPAC(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-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)COc1cnc2ccccc2n1
InChIInChI=1S/C30H34N2O5/c1-17-12-21-20-9-8-18-13-19(33)10-11-28(18,2)27(20)24(34)14-29(21,3)30(17,36)25(35)16-37-26-15-31-22-6-4-5-7-23(22)32-26/h4-7,10-11,13,15,17,20-21,24,27,34,36H,8-9,12,14,16H2,1-3H3/t17-,20?,21?,24?,27?,28?,29?,30+/m1/s1
InChIKeyNWKBMEFQDDLGPQ-OFUIXQJMSA-N
MW502.61 g/mol
LogP3.83
Rot. Bonds4

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

(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 157165594) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID157165594
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-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)COc1cnc2ccccc2n1
InChIInChI=1S/C30H34N2O5/c1-17-12-21-20-9-8-18-13-19(33)10-11-28(18,2)27(20)24(34)14-29(21,3)30(17,36)25(35)16-37-26-15-31-22-6-4-5-7-23(22)32-26/h4-7,10-11,13,15,17,20-21,24,27,34,36H,8-9,12,14,16H2,1-3H3/t17-,20?,21?,24?,27?,28?,29?,30+/m1/s1
InChIKeyNWKBMEFQDDLGPQ-OFUIXQJMSA-N
XLogP3.83
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-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 (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 157165594) is (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-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 (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-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)COc1cnc2ccccc2n1.
What is the InChIKey of (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NWKBMEFQDDLGPQ-OFUIXQJMSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-17-12-21-20-9-8-18-13-19(33)10-11-28(18,2)27(20)24(34)14-29(21,3)30(17,36)25(35)16-37-26-15-31-22-6-4-5-7-23(22)32-26/h4-7,10-11,13,15,17,20-21,24,27,34,36H,8-9,12,14,16H2,1-3H3/t17-,20?,21?,24?,27?,28?,29?,30+/m1/s1.
What are the key properties of (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-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 502.61 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-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 157165594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).