[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H34N2O3 — CID 11305671

IUPAC[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=C(C=O)C[C@@H]32)C1
InChIInChI=1S/C29H34N2O3/c1-18(33)34-21-10-12-28(2)20(15-21)8-9-22-23(28)11-13-29(3)24(22)14-19(16-32)27(29)31-17-30-25-6-4-5-7-26(25)31/h4-8,16-17,21-24H,9-15H2,1-3H3/t21-,22+,23-,24-,28-,29-/m0/s1
InChIKeyBYOULNBXJIWWLD-RYMBKWAASA-N
MW458.60 g/mol
LogP5.95
Rot. Bonds3

About [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11305671) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11305671
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=C(C=O)C[C@@H]32)C1
InChIInChI=1S/C29H34N2O3/c1-18(33)34-21-10-12-28(2)20(15-21)8-9-22-23(28)11-13-29(3)24(22)14-19(16-32)27(29)31-17-30-25-6-4-5-7-26(25)31/h4-8,16-17,21-24H,9-15H2,1-3H3/t21-,22+,23-,24-,28-,29-/m0/s1
InChIKeyBYOULNBXJIWWLD-RYMBKWAASA-N
XLogP5.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11305671) is [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=C(C=O)C[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BYOULNBXJIWWLD-RYMBKWAASA-N. The full InChI is InChI=1S/C29H34N2O3/c1-18(33)34-21-10-12-28(2)20(15-21)8-9-22-23(28)11-13-29(3)24(22)14-19(16-32)27(29)31-17-30-25-6-4-5-7-26(25)31/h4-8,16-17,21-24H,9-15H2,1-3H3/t21-,22+,23-,24-,28-,29-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 458.60 g/mol, XLogP of 5.95, 3 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)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11305671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).