[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone

C23H32N2O2 — CID 164627380

IUPAC[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)n1ccnc1
InChIInChI=1S/C23H32N2O2/c1-22-9-7-16(26)13-15(22)3-4-17-18-5-6-20(21(27)25-12-11-24-14-25)23(18,2)10-8-19(17)22/h3,11-12,14,16-20,26H,4-10,13H2,1-2H3/t16-,17-,18-,19-,20+,22-,23-/m0/s1
InChIKeyGIJYZUXBWLEZLI-MTMZYOSNSA-N
MW368.52 g/mol
LogP4.46
Rot. Bonds1

About [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone

[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone (PubChem CID 164627380) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone
PubChem CID164627380
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)n1ccnc1
InChIInChI=1S/C23H32N2O2/c1-22-9-7-16(26)13-15(22)3-4-17-18-5-6-20(21(27)25-12-11-24-14-25)23(18,2)10-8-19(17)22/h3,11-12,14,16-20,26H,4-10,13H2,1-2H3/t16-,17-,18-,19-,20+,22-,23-/m0/s1
InChIKeyGIJYZUXBWLEZLI-MTMZYOSNSA-N
XLogP4.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone (CID 164627380) is [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)n1ccnc1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone?
The InChIKey is GIJYZUXBWLEZLI-MTMZYOSNSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-22-9-7-16(26)13-15(22)3-4-17-18-5-6-20(21(27)25-12-11-24-14-25)23(18,2)10-8-19(17)22/h3,11-12,14,16-20,26H,4-10,13H2,1-2H3/t16-,17-,18-,19-,20+,22-,23-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone?
[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone has a molecular weight of 368.52 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-imidazol-1-ylmethanone is sourced from PubChem (CID 164627380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).