(13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

C84H94N6O7 — CID 158024162

IUPAC(13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESC.C.C.COC(=O)c1ccc2c(c1)CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)CC12.COC(=O)c1ccc2c(c1)CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CCC3c4ccc(C(=O)O)cc4CCC3C1CC=C2n1cnc2ccccc21
InChIInChI=1S/C28H28N2O3.C27H28N2O2.C26H26N2O2.3CH4/c1-28-12-11-21-20-9-8-18(27(32)33-2)13-17(20)7-10-22(21)23(28)14-19(15-31)26(28)30-16-29-24-5-3-4-6-25(24)30;1-27-14-13-20-19-9-8-18(26(30)31-2)15-17(19)7-10-21(20)22(27)11-12-25(27)29-16-28-23-5-3-4-6-24(23)29;1-26-13-12-19-18-8-7-17(25(29)30)14-16(18)6-9-20(19)21(26)10-11-24(26)28-15-27-22-4-2-3-5-23(22)28;;;/h3-6,8-9,13,15-16,21-23H,7,10-12,14H2,1-2H3;3-6,8-9,12,15-16,20-22H,7,10-11,13-14H2,1-2H3;2-5,7-8,11,14-15,19-21H,6,9-10,12-13H2,1H3,(H,29,30);3*1H4/t21?,22?,23?,28-;20?,21?,22?,27-;19?,20?,21?,26-;;;/m000.../s1
InChIKeyFGKILPNCYMMYAC-KKCCFWSYSA-N
MW1299.71 g/mol
LogP18.88
Rot. Bonds7

About (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

(13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 158024162) has the molecular formula C84H94N6O7 and a molecular weight of 1299.71 g/mol. Its IUPAC name is (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Name(13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID158024162
Molecular FormulaC84H94N6O7
Molecular Weight1299.71 g/mol
Exact Mass1298.72
IUPAC Name(13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESC.C.C.COC(=O)c1ccc2c(c1)CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)CC12.COC(=O)c1ccc2c(c1)CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CCC3c4ccc(C(=O)O)cc4CCC3C1CC=C2n1cnc2ccccc21
InChIInChI=1S/C28H28N2O3.C27H28N2O2.C26H26N2O2.3CH4/c1-28-12-11-21-20-9-8-18(27(32)33-2)13-17(20)7-10-22(21)23(28)14-19(15-31)26(28)30-16-29-24-5-3-4-6-25(24)30;1-27-14-13-20-19-9-8-18(26(30)31-2)15-17(19)7-10-21(20)22(27)11-12-25(27)29-16-28-23-5-3-4-6-24(23)29;1-26-13-12-19-18-8-7-17(25(29)30)14-16(18)6-9-20(19)21(26)10-11-24(26)28-15-27-22-4-2-3-5-23(22)28;;;/h3-6,8-9,13,15-16,21-23H,7,10-12,14H2,1-2H3;3-6,8-9,12,15-16,20-22H,7,10-11,13-14H2,1-2H3;2-5,7-8,11,14-15,19-21H,6,9-10,12-13H2,1H3,(H,29,30);3*1H4/t21?,22?,23?,28-;20?,21?,22?,27-;19?,20?,21?,26-;;;/m000.../s1
InChIKeyFGKILPNCYMMYAC-KKCCFWSYSA-N
XLogP18.88
TPSA160.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.71
LogP ≤ 518.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Related Compounds

Telmisartan methyl ester
CID 11497808
[(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] benzoate
CID 145983619
[(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] 4-chlorobenzoate
CID 145984437
[(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] 4-fluorobenzoate
CID 145985078
[(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] 4-iodobenzoate
CID 145985486
[(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] 4-bromobenzoate
CID 145986113
[(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] 4-methylbenzoate
CID 145986174
methyl (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
CID 155544953
(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 155559959
60-Ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide
CID 44578345
52-Ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide
CID 44578357
Methyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 76319242

Frequently Asked Questions

What is the IUPAC name of (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (CID 158024162) is (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is C.C.C.COC(=O)c1ccc2c(c1)CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)CC12.COC(=O)c1ccc2c(c1)CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CCC3c4ccc(C(=O)O)cc4CCC3C1CC=C2n1cnc2ccccc21.
What is the InChIKey of (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is FGKILPNCYMMYAC-KKCCFWSYSA-N. The full InChI is InChI=1S/C28H28N2O3.C27H28N2O2.C26H26N2O2.3CH4/c1-28-12-11-21-20-9-8-18(27(32)33-2)13-17(20)7-10-22(21)23(28)14-19(15-31)26(28)30-16-29-24-5-3-4-6-25(24)30;1-27-14-13-20-19-9-8-18(26(30)31-2)15-17(19)7-10-21(20)22(27)11-12-25(27)29-16-28-23-5-3-4-6-24(23)29;1-26-13-12-19-18-8-7-17(25(29)30)14-16(18)6-9-20(19)21(26)10-11-24(26)28-15-27-22-4-2-3-5-23(22)28;;;/h3-6,8-9,13,15-16,21-23H,7,10-12,14H2,1-2H3;3-6,8-9,12,15-16,20-22H,7,10-11,13-14H2,1-2H3;2-5,7-8,11,14-15,19-21H,6,9-10,12-13H2,1H3,(H,29,30);3*1H4/t21?,22?,23?,28-;20?,21?,22?,27-;19?,20?,21?,26-;;;/m000.../s1.
What are the key properties of (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
(13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 1299.71 g/mol, XLogP of 18.88, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 158024162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).