[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate

C36H47N3O2 — CID 141497247

IUPAC[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESC[C@]12CC[C@H](OC(=O)C3CCN(CC4CC4)CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C36H47N3O2/c1-35-17-13-27(41-34(40)25-15-19-38(20-16-25)22-24-7-8-24)21-26(35)9-10-28-29-11-12-33(36(29,2)18-14-30(28)35)39-23-37-31-5-3-4-6-32(31)39/h3-6,9,12,23-25,27-30H,7-8,10-11,13-22H2,1-2H3/t27-,28-,29-,30-,35-,36-/m0/s1
InChIKeyUBCXLMUARBNNJQ-AVMXUKBZSA-N
MW553.79 g/mol
LogP7.48
Rot. Bonds5

About [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate

[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate (PubChem CID 141497247) has the molecular formula C36H47N3O2 and a molecular weight of 553.79 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
PubChem CID141497247
Molecular FormulaC36H47N3O2
Molecular Weight553.79 g/mol
Exact Mass553.37
IUPAC Name[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESC[C@]12CC[C@H](OC(=O)C3CCN(CC4CC4)CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C36H47N3O2/c1-35-17-13-27(41-34(40)25-15-19-38(20-16-25)22-24-7-8-24)21-26(35)9-10-28-29-11-12-33(36(29,2)18-14-30(28)35)39-23-37-31-5-3-4-6-32(31)39/h3-6,9,12,23-25,27-30H,7-8,10-11,13-22H2,1-2H3/t27-,28-,29-,30-,35-,36-/m0/s1
InChIKeyUBCXLMUARBNNJQ-AVMXUKBZSA-N
XLogP7.48
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142285194
[(3S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 147112778
2-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]acetic acid
CID 71733624
(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 159100241
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 71733625
(3S,8S,9R,10R,13R,14R)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936223
1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 129049271
[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 90441489
17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123895472
[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 143869537
1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 90460921
[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-16-(methyliminomethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118585301

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate (CID 141497247) is [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate is C[C@]12CC[C@H](OC(=O)C3CCN(CC4CC4)CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
The InChIKey is UBCXLMUARBNNJQ-AVMXUKBZSA-N. The full InChI is InChI=1S/C36H47N3O2/c1-35-17-13-27(41-34(40)25-15-19-38(20-16-25)22-24-7-8-24)21-26(35)9-10-28-29-11-12-33(36(29,2)18-14-30(28)35)39-23-37-31-5-3-4-6-32(31)39/h3-6,9,12,23-25,27-30H,7-8,10-11,13-22H2,1-2H3/t27-,28-,29-,30-,35-,36-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate has a molecular weight of 553.79 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 141497247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).