(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C45H50F6O4 — CID 166625185

IUPAC(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCC1(C)C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=O)/C=C/c6ccc(C(F)(F)F)cc6)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C45H50F6O4/c1-39(2)34-19-20-42(5)35(40(34,3)25-28(37(39)53)24-27-8-13-30(14-9-27)45(49,50)51)17-15-32-36-31(18-21-43(36,38(54)55)23-22-41(32,42)4)33(52)16-10-26-6-11-29(12-7-26)44(46,47)48/h6-14,16,24,31-32,34-36H,15,17-23,25H2,1-5H3,(H,54,55)/b16-10+,28-24-/t31-,32+,34-,35+,36+,40-,41+,42+,43-/m0/s1
InChIKeyGVFSUAJRAKWFTO-PJPJNCLVSA-N
MW768.88 g/mol
LogP11.74
Rot. Bonds5

About (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 166625185) has the molecular formula C45H50F6O4 and a molecular weight of 768.88 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID166625185
Molecular FormulaC45H50F6O4
Molecular Weight768.88 g/mol
Exact Mass768.36
IUPAC Name(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCC1(C)C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=O)/C=C/c6ccc(C(F)(F)F)cc6)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C45H50F6O4/c1-39(2)34-19-20-42(5)35(40(34,3)25-28(37(39)53)24-27-8-13-30(14-9-27)45(49,50)51)17-15-32-36-31(18-21-43(36,38(54)55)23-22-41(32,42)4)33(52)16-10-26-6-11-29(12-7-26)44(46,47)48/h6-14,16,24,31-32,34-36H,15,17-23,25H2,1-5H3,(H,54,55)/b16-10+,28-24-/t31-,32+,34-,35+,36+,40-,41+,42+,43-/m0/s1
InChIKeyGVFSUAJRAKWFTO-PJPJNCLVSA-N
XLogP11.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.88
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 166625185) is (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CC1(C)C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=O)/C=C/c6ccc(C(F)(F)F)cc6)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is GVFSUAJRAKWFTO-PJPJNCLVSA-N. The full InChI is InChI=1S/C45H50F6O4/c1-39(2)34-19-20-42(5)35(40(34,3)25-28(37(39)53)24-27-8-13-30(14-9-27)45(49,50)51)17-15-32-36-31(18-21-43(36,38(54)55)23-22-41(32,42)4)33(52)16-10-26-6-11-29(12-7-26)44(46,47)48/h6-14,16,24,31-32,34-36H,15,17-23,25H2,1-5H3,(H,54,55)/b16-10+,28-24-/t31-,32+,34-,35+,36+,40-,41+,42+,43-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 768.88 g/mol, XLogP of 11.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 166625185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).