(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C₃₉H₅₈N₂O₄ — CID 155530629

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 155530629) has the molecular formula C₃₉H₅₈N₂O₄ and a molecular weight of 618.90 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
• PubChem CID: 155530629
• Molecular Formula: C₃₉H₅₈N₂O₄
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.44
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
• SMILES: CC1(C)CC[C@]2(C(=O)NCCNC(=O)c3ccccc3O)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
• InChI: InChI=1S/C39H58N2O4/c1-34(2)18-20-39(33(45)41-23-22-40-32(44)25-10-8-9-11-28(25)42)21-19-37(6)26(27(39)24-34)12-13-30-36(5)16-15-31(43)35(3,4)29(36)14-17-38(30,37)7/h8-12,27,29-31,42-43H,13-24H2,1-7H3,(H,40,44)(H,41,45)/t27-,29-,30+,31-,36-,37+,38+,39-/m0/s1
• InChIKey: OBPBQEXRRXVQLB-KIFKRBEQSA-N
• XLogP: 7.40
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.90
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 155530629) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is CC1(C)CC[C@]2(C(=O)NCCNC(=O)c3ccccc3O)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 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The InChIKey is OBPBQEXRRXVQLB-KIFKRBEQSA-N. The full InChI is InChI=1S/C39H58N2O4/c1-34(2)18-20-39(33(45)41-23-22-40-32(44)25-10-8-9-11-28(25)42)21-19-37(6)26(27(39)24-34)12-13-30-36(5)16-15-31(43)35(3,4)29(36)14-17-38(30,37)7/h8-12,27,29-31,42-43H,13-24H2,1-7H3,(H,40,44)(H,41,45)/t27-,29-,30+,31-,36-,37+,38+,39-/m0/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 618.90 g/mol, XLogP of 7.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 155530629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155530629 — identifiers, structure, computed properties (public domain)

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