[(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

C30H37N3O2 — CID 118585301

IUPAC[(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
SMILESC/N=C/C1=C(n2cnc3ccccc32)[C@@]2(C)CCC3C(CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)C2C1
InChIInChI=1S/C30H37N3O2/c1-19(34)35-22-11-13-29(2)21(16-22)9-10-23-24(29)12-14-30(3)25(23)15-20(17-31-4)28(30)33-18-32-26-7-5-6-8-27(26)33/h5-9,17-18,22-25H,10-16H2,1-4H3/b31-17+/t22-,23?,24?,25?,29-,30-/m0/s1
InChIKeyUVJFNUOMLJPPFI-CSYBVCCASA-N
MW471.65 g/mol
LogP6.45
Rot. Bonds3

About [(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

[(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 (PubChem CID 118585301) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118585301
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name[(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
SMILESC/N=C/C1=C(n2cnc3ccccc32)[C@@]2(C)CCC3C(CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)C2C1
InChIInChI=1S/C30H37N3O2/c1-19(34)35-22-11-13-29(2)21(16-22)9-10-23-24(29)12-14-30(3)25(23)15-20(17-31-4)28(30)33-18-32-26-7-5-6-8-27(26)33/h5-9,17-18,22-25H,10-16H2,1-4H3/b31-17+/t22-,23?,24?,25?,29-,30-/m0/s1
InChIKeyUVJFNUOMLJPPFI-CSYBVCCASA-N
XLogP6.45
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-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 118572854
[(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
[(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,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,10R,13S)-17-(benzotriazol-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 59842319
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,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,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
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 18431081
[(3S,10R,13S)-16-formyl-17-(4-methoxyimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 172549369

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/N=C/C1=C(n2cnc3ccccc32)[C@@]2(C)CCC3C(CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)C2C1.
What is the InChIKey of [(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?
The InChIKey is UVJFNUOMLJPPFI-CSYBVCCASA-N. The full InChI is InChI=1S/C30H37N3O2/c1-19(34)35-22-11-13-29(2)21(16-22)9-10-23-24(29)12-14-30(3)25(23)15-20(17-31-4)28(30)33-18-32-26-7-5-6-8-27(26)33/h5-9,17-18,22-25H,10-16H2,1-4H3/b31-17+/t22-,23?,24?,25?,29-,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 471.65 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118585301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).