4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid

C37H53NO4 — CID 44563281

IUPAC4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid
SMILESCC1(C)CC[C@]2(C(=O)Nc3ccc(C(=O)O)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H53NO4/c1-32(2)18-20-37(31(42)38-24-10-8-23(9-11-24)30(40)41)21-19-35(6)25(26(37)22-32)12-13-28-34(5)16-15-29(39)33(3,4)27(34)14-17-36(28,35)7/h8-12,26-29,39H,13-22H2,1-7H3,(H,38,42)(H,40,41)/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1
InChIKeyAAGZFGSRAZMRCS-RRLKWQEHSA-N
MW575.83 g/mol
LogP8.49
Rot. Bonds3

About 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid

4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid (PubChem CID 44563281) has the molecular formula C37H53NO4 and a molecular weight of 575.83 g/mol. Its IUPAC name is 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid
PubChem CID44563281
Molecular FormulaC37H53NO4
Molecular Weight575.83 g/mol
Exact Mass575.40
IUPAC Name4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid
SMILESCC1(C)CC[C@]2(C(=O)Nc3ccc(C(=O)O)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H53NO4/c1-32(2)18-20-37(31(42)38-24-10-8-23(9-11-24)30(40)41)21-19-35(6)25(26(37)22-32)12-13-28-34(5)16-15-29(39)33(3,4)27(34)14-17-36(28,35)7/h8-12,26-29,39H,13-22H2,1-7H3,(H,38,42)(H,40,41)/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1
InChIKeyAAGZFGSRAZMRCS-RRLKWQEHSA-N
XLogP8.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.83
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid (CID 44563281) is 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid is CC1(C)CC[C@]2(C(=O)Nc3ccc(C(=O)O)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid?
The InChIKey is AAGZFGSRAZMRCS-RRLKWQEHSA-N. The full InChI is InChI=1S/C37H53NO4/c1-32(2)18-20-37(31(42)38-24-10-8-23(9-11-24)30(40)41)21-19-35(6)25(26(37)22-32)12-13-28-34(5)16-15-29(39)33(3,4)27(34)14-17-36(28,35)7/h8-12,26-29,39H,13-22H2,1-7H3,(H,38,42)(H,40,41)/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1.
What are the key properties of 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid?
4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid has a molecular weight of 575.83 g/mol, XLogP of 8.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-carbonyl]amino]benzoic acid is sourced from PubChem (CID 44563281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).