(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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

C37H50N2O9 — CID 155521725

IUPAC(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H50N2O9/c1-32(2)12-14-37(31(42)43)15-13-35(6)24(25(37)19-32)8-9-28-34(5)20-26(29(40)33(3,4)27(34)10-11-36(28,35)7)48-30(41)21-16-22(38(44)45)18-23(17-21)39(46)47/h8,16-18,25-29,40H,9-15,19-20H2,1-7H3,(H,42,43)/t25-,26+,27-,28+,29-,34-,35+,36+,37-/m0/s1
InChIKeyAZLWQXAUCMQMNN-PCFMNPKBSA-N
MW666.81 g/mol
LogP7.89
Rot. Bonds5

About (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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 (PubChem CID 155521725) has the molecular formula C37H50N2O9 and a molecular weight of 666.81 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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
PubChem CID155521725
Molecular FormulaC37H50N2O9
Molecular Weight666.81 g/mol
Exact Mass666.35
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H50N2O9/c1-32(2)12-14-37(31(42)43)15-13-35(6)24(25(37)19-32)8-9-28-34(5)20-26(29(40)33(3,4)27(34)10-11-36(28,35)7)48-30(41)21-16-22(38(44)45)18-23(17-21)39(46)47/h8,16-18,25-29,40H,9-15,19-20H2,1-7H3,(H,42,43)/t25-,26+,27-,28+,29-,34-,35+,36+,37-/m0/s1
InChIKeyAZLWQXAUCMQMNN-PCFMNPKBSA-N
XLogP7.89
TPSA170.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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 (CID 155521725) is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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 is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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?
The InChIKey is AZLWQXAUCMQMNN-PCFMNPKBSA-N. The full InChI is InChI=1S/C37H50N2O9/c1-32(2)12-14-37(31(42)43)15-13-35(6)24(25(37)19-32)8-9-28-34(5)20-26(29(40)33(3,4)27(34)10-11-36(28,35)7)48-30(41)21-16-22(38(44)45)18-23(17-21)39(46)47/h8,16-18,25-29,40H,9-15,19-20H2,1-7H3,(H,42,43)/t25-,26+,27-,28+,29-,34-,35+,36+,37-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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 has a molecular weight of 666.81 g/mol, XLogP of 7.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-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 is sourced from PubChem (CID 155521725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).