4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C43H55F3N2O2 — CID 77467693

IUPAC4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)C1CCC2(NCc3ncccc3C(F)(F)F)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C43H55F3N2O2/c1-26(2)29-16-21-42(48-25-33-31(43(44,45)46)9-8-24-47-33)23-22-40(6)32(36(29)42)14-15-35-39(5)19-17-30(27-10-12-28(13-11-27)37(49)50)38(3,4)34(39)18-20-41(35,40)7/h8-13,17,24,29,32,34-36,48H,1,14-16,18-23,25H2,2-7H3,(H,49,50)
InChIKeyJSZFSJZQVJFBSW-UHFFFAOYSA-N
MW688.92 g/mol
LogP10.99
Rot. Bonds6

About 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 77467693) has the molecular formula C43H55F3N2O2 and a molecular weight of 688.92 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID77467693
Molecular FormulaC43H55F3N2O2
Molecular Weight688.92 g/mol
Exact Mass688.42
IUPAC Name4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)C1CCC2(NCc3ncccc3C(F)(F)F)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C43H55F3N2O2/c1-26(2)29-16-21-42(48-25-33-31(43(44,45)46)9-8-24-47-33)23-22-40(6)32(36(29)42)14-15-35-39(5)19-17-30(27-10-12-28(13-11-27)37(49)50)38(3,4)34(39)18-20-41(35,40)7/h8-13,17,24,29,32,34-36,48H,1,14-16,18-23,25H2,2-7H3,(H,49,50)
InChIKeyJSZFSJZQVJFBSW-UHFFFAOYSA-N
XLogP10.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[2-(2-pyridyl)ethylcarbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764531
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-2-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764532
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[[2-(2-pyridyl)ethylamino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71596749
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(pyridine-4-carbonylamino)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 118734815
4-[(1R,3aS,5aR,5bR,11aS)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[[2-(2-pyridyl)ethylamino]oxymethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 146001174
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71597266
4-[[[4-[[2-Methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
CID 21099729
6-[[3-[8-(Trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
CID 25224643
6-[[3-[3-Methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
CID 25226507
6-[[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
CID 25226880
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 53345384

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 77467693) is 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)C1CCC2(NCc3ncccc3C(F)(F)F)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is JSZFSJZQVJFBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55F3N2O2/c1-26(2)29-16-21-42(48-25-33-31(43(44,45)46)9-8-24-47-33)23-22-40(6)32(36(29)42)14-15-35-39(5)19-17-30(27-10-12-28(13-11-27)37(49)50)38(3,4)34(39)18-20-41(35,40)7/h8-13,17,24,29,32,34-36,48H,1,14-16,18-23,25H2,2-7H3,(H,49,50).
What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 688.92 g/mol, XLogP of 10.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 77467693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).