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

C30H34N2O5 — CID 58362764

IUPAC(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)COc2cnc3ccccc3n2)C2(C)C=CC(=O)C=C12
InChIInChI=1S/C30H34N2O5/c1-17-12-19-20-9-11-30(36,25(35)16-37-26-15-31-22-6-4-5-7-23(22)32-26)29(20,3)14-24(34)27(19)28(2)10-8-18(33)13-21(17)28/h4-8,10,13,15,17,19-20,24,27,34,36H,9,11-12,14,16H2,1-3H3/t17-,19?,20?,24?,27?,28?,29?,30-/m0/s1
InChIKeyOMNBCNCMOLWBCM-VBSPQGBJSA-N
MW502.61 g/mol
LogP3.83
Rot. Bonds4

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

(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 58362764) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is (6S,11S,17R)-11,17-dihydroxy-6,10,13-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(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID58362764
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)COc2cnc3ccccc3n2)C2(C)C=CC(=O)C=C12
InChIInChI=1S/C30H34N2O5/c1-17-12-19-20-9-11-30(36,25(35)16-37-26-15-31-22-6-4-5-7-23(22)32-26)29(20,3)14-24(34)27(19)28(2)10-8-18(33)13-21(17)28/h4-8,10,13,15,17,19-20,24,27,34,36H,9,11-12,14,16H2,1-3H3/t17-,19?,20?,24?,27?,28?,29?,30-/m0/s1
InChIKeyOMNBCNCMOLWBCM-VBSPQGBJSA-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 (6S,11S,17R)-11,17-dihydroxy-6,10,13-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 (6S,11S,17R)-11,17-dihydroxy-6,10,13-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 (6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 58362764) is (6S,11S,17R)-11,17-dihydroxy-6,10,13-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 (6S,11S,17R)-11,17-dihydroxy-6,10,13-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 (6S,11S,17R)-11,17-dihydroxy-6,10,13-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]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)COc2cnc3ccccc3n2)C2(C)C=CC(=O)C=C12.
What is the InChIKey of (6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is OMNBCNCMOLWBCM-VBSPQGBJSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-17-12-19-20-9-11-30(36,25(35)16-37-26-15-31-22-6-4-5-7-23(22)32-26)29(20,3)14-24(34)27(19)28(2)10-8-18(33)13-21(17)28/h4-8,10,13,15,17,19-20,24,27,34,36H,9,11-12,14,16H2,1-3H3/t17-,19?,20?,24?,27?,28?,29?,30-/m0/s1.
What are the key properties of (6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(6S,11S,17R)-11,17-dihydroxy-6,10,13-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 (6S,11S,17R)-11,17-dihydroxy-6,10,13-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 58362764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).