(1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C36H48O4 — CID 67952653

IUPAC(1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@H]1CCC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H48O4/c1-22-8-7-17-36(31(39)40)21-20-34(5)26(29(22)36)13-14-28-33(4)18-15-25(23-9-11-24(12-10-23)30(37)38)32(2,3)27(33)16-19-35(28,34)6/h9-13,15,22,27-29H,7-8,14,16-21H2,1-6H3,(H,37,38)(H,39,40)/t22-,27-,28+,29-,33-,34+,35+,36-/m0/s1
InChIKeyLTKZVAZUNZZJHG-LZWRTHDZSA-N
MW544.78 g/mol
LogP8.87
Rot. Bonds3

About (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

(1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 67952653) has the molecular formula C36H48O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID67952653
Molecular FormulaC36H48O4
Molecular Weight544.78 g/mol
Exact Mass544.36
IUPAC Name(1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@H]1CCC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H48O4/c1-22-8-7-17-36(31(39)40)21-20-34(5)26(29(22)36)13-14-28-33(4)18-15-25(23-9-11-24(12-10-23)30(37)38)32(2,3)27(33)16-19-35(28,34)6/h9-13,15,22,27-29H,7-8,14,16-21H2,1-6H3,(H,37,38)(H,39,40)/t22-,27-,28+,29-,33-,34+,35+,36-/m0/s1
InChIKeyLTKZVAZUNZZJHG-LZWRTHDZSA-N
XLogP8.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid with MolForge

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Related Compounds

(1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol
CID 142319365
1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 142335762
methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 123614291
(1R,2S,4aR,6aS,6aR,6bS,8aS,12aS,14bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 154828496
[tert-butyl(dimethyl)silyl] (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
CID 67952353
(1S,2R,4aS,6aS,6bR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 144917804
benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
CID 67952359
(5aR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 131967954
(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-1-cyclopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 90327456
2,10,10,14,15,21,22-heptamethyl-5-oxo-7-sulfanylidene-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),24-diene-18-carboxylic acid
CID 118609472
(1R,2S,5S,15R)-18-amino-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;methane
CID 158452031
(1R,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948470

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 67952653) is (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is C[C@H]1CCC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is LTKZVAZUNZZJHG-LZWRTHDZSA-N. The full InChI is InChI=1S/C36H48O4/c1-22-8-7-17-36(31(39)40)21-20-34(5)26(29(22)36)13-14-28-33(4)18-15-25(23-9-11-24(12-10-23)30(37)38)32(2,3)27(33)16-19-35(28,34)6/h9-13,15,22,27-29H,7-8,14,16-21H2,1-6H3,(H,37,38)(H,39,40)/t22-,27-,28+,29-,33-,34+,35+,36-/m0/s1.
What are the key properties of (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
(1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 544.78 g/mol, XLogP of 8.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 67952653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).