(4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C45H58N3O2+ — CID 170097081

IUPAC(4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(/C=[N+]6\C=C(c7ccc(-c8ccccc8)cc7)N=N6)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C45H57N3O2/c1-40(2)23-25-45(39(49)50)26-24-43(6)34(35(45)27-40)17-18-38-42(5)21-19-33(41(3,4)37(42)20-22-44(38,43)7)28-48-29-36(46-47-48)32-15-13-31(14-16-32)30-11-9-8-10-12-30/h8-17,28-29,33,35,37-38H,18-27H2,1-7H3/p+1/b48-28+/t33?,35?,37?,38?,42-,43+,44+,45-/m0/s1
InChIKeyKRSCQQFKJDKXBG-JNMPQSLESA-O
MW672.98 g/mol
LogP11.62
Rot. Bonds4

About (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 170097081) has the molecular formula C45H58N3O2+ and a molecular weight of 672.98 g/mol. Its IUPAC name is (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID170097081
Molecular FormulaC45H58N3O2+
Molecular Weight672.98 g/mol
Exact Mass672.45
IUPAC Name(4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(/C=[N+]6\C=C(c7ccc(-c8ccccc8)cc7)N=N6)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C45H57N3O2/c1-40(2)23-25-45(39(49)50)26-24-43(6)34(35(45)27-40)17-18-38-42(5)21-19-33(41(3,4)37(42)20-22-44(38,43)7)28-48-29-36(46-47-48)32-15-13-31(14-16-32)30-11-9-8-10-12-30/h8-17,28-29,33,35,37-38H,18-27H2,1-7H3/p+1/b48-28+/t33?,35?,37?,38?,42-,43+,44+,45-/m0/s1
InChIKeyKRSCQQFKJDKXBG-JNMPQSLESA-O
XLogP11.62
TPSA65.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.98
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(4-phenylphenyl)carbamoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 73056167
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 24813825
(4aS,6aS,6aR,6bS,8aR,10R,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 125029149
2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 78188263
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
(3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 174062066
(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;(4aS,6aS,6bR,9R,10S,12aR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 159422450

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 170097081) is (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(/C=[N+]6\C=C(c7ccc(-c8ccccc8)cc7)N=N6)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is KRSCQQFKJDKXBG-JNMPQSLESA-O. The full InChI is InChI=1S/C45H57N3O2/c1-40(2)23-25-45(39(49)50)26-24-43(6)34(35(45)27-40)17-18-38-42(5)21-19-33(41(3,4)37(42)20-22-44(38,43)7)28-48-29-36(46-47-48)32-15-13-31(14-16-32)30-11-9-8-10-12-30/h8-17,28-29,33,35,37-38H,18-27H2,1-7H3/p+1/b48-28+/t33?,35?,37?,38?,42-,43+,44+,45-/m0/s1.
What are the key properties of (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
(4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 672.98 g/mol, XLogP of 11.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-[4-(4-phenylphenyl)triazol-1-ium-1-ylidene]methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 170097081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).