[(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate

C41H54N2O3Si — CID 58561024

IUPAC[(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate
SMILESCc1cc(C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)C(n5cnc6ccccc65)=CCC43)C2)cc(O[Si](C)(C)C(C)(C)C)c1C
InChIInChI=1S/C41H54N2O3Si/c1-26-22-28(23-36(27(26)2)46-47(8,9)39(3,4)5)38(44)45-30-18-20-40(6)29(24-30)14-15-31-32-16-17-37(41(32,7)21-19-33(31)40)43-25-42-34-12-10-11-13-35(34)43/h10-14,17,22-23,25,30-33H,15-16,18-21,24H2,1-9H3/t30-,31?,32?,33?,40-,41-/m0/s1
InChIKeyIKCJVOGZVDZDMH-CGQPHZLRSA-N
MW650.98 g/mol
LogP10.68
Rot. Bonds5

About [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate

[(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate (PubChem CID 58561024) has the molecular formula C41H54N2O3Si and a molecular weight of 650.98 g/mol. Its IUPAC name is [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate.

Molecular Properties

Compound Name[(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate
PubChem CID58561024
Molecular FormulaC41H54N2O3Si
Molecular Weight650.98 g/mol
Exact Mass650.39
IUPAC Name[(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate
SMILESCc1cc(C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)C(n5cnc6ccccc65)=CCC43)C2)cc(O[Si](C)(C)C(C)(C)C)c1C
InChIInChI=1S/C41H54N2O3Si/c1-26-22-28(23-36(27(26)2)46-47(8,9)39(3,4)5)38(44)45-30-18-20-40(6)29(24-30)14-15-31-32-16-17-37(41(32,7)21-19-33(31)40)43-25-42-34-12-10-11-13-35(34)43/h10-14,17,22-23,25,30-33H,15-16,18-21,24H2,1-9H3/t30-,31?,32?,33?,40-,41-/m0/s1
InChIKeyIKCJVOGZVDZDMH-CGQPHZLRSA-N
XLogP10.68
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate 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
(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
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
1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 58266251
[(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-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate
CID 58266249
[(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
[(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,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
(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

Frequently Asked Questions

What is the IUPAC name of [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate?
The IUPAC name of [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate (CID 58561024) is [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate.
What is the SMILES notation for [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate?
The canonical SMILES for [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate is Cc1cc(C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)C(n5cnc6ccccc65)=CCC43)C2)cc(O[Si](C)(C)C(C)(C)C)c1C.
What is the InChIKey of [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate?
The InChIKey is IKCJVOGZVDZDMH-CGQPHZLRSA-N. The full InChI is InChI=1S/C41H54N2O3Si/c1-26-22-28(23-36(27(26)2)46-47(8,9)39(3,4)5)38(44)45-30-18-20-40(6)29(24-30)14-15-31-32-16-17-37(41(32,7)21-19-33(31)40)43-25-42-34-12-10-11-13-35(34)43/h10-14,17,22-23,25,30-33H,15-16,18-21,24H2,1-9H3/t30-,31?,32?,33?,40-,41-/m0/s1.
What are the key properties of [(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate?
[(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate has a molecular weight of 650.98 g/mol, XLogP of 10.68, 5 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-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate is sourced from PubChem (CID 58561024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).