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

C46H64N2O4 — CID 155538099

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

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (PubChem CID 155538099) has the molecular formula C46H64N2O4 and a molecular weight of 709.03 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
• PubChem CID: 155538099
• Molecular Formula: C46H64N2O4
• Molecular Weight: 709.03 g/mol
• Exact Mass: 708.49
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCNC(=O)c3ccc(OCc4ccccc4)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]12
• InChI: InChI=1S/C46H64N2O4/c1-30-19-24-46(41(51)48-28-27-47-40(50)33-13-15-34(16-14-33)52-29-32-11-9-8-10-12-32)26-25-44(6)35(39(46)31(30)2)17-18-37-43(5)22-21-38(49)42(3,4)36(43)20-23-45(37,44)7/h8-17,30-31,36-39,49H,18-29H2,1-7H3,(H,47,50)(H,48,51)/t30-,31+,36+,37-,38+,39+,43+,44-,45-,46+/m1/s1
• InChIKey: UHUBPMVMHRKRSO-KESRVIAUSA-N
• XLogP: 9.13
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.03
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
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 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (CID 155538099) is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.

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

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCNC(=O)c3ccc(OCc4ccccc4)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]12.

What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?

The InChIKey is UHUBPMVMHRKRSO-KESRVIAUSA-N. The full InChI is InChI=1S/C46H64N2O4/c1-30-19-24-46(41(51)48-28-27-47-40(50)33-13-15-34(16-14-33)52-29-32-11-9-8-10-12-32)26-25-44(6)35(39(46)31(30)2)17-18-37-43(5)22-21-38(49)42(3,4)36(43)20-23-45(37,44)7/h8-17,30-31,36-39,49H,18-29H2,1-7H3,(H,47,50)(H,48,51)/t30-,31+,36+,37-,38+,39+,43+,44-,45-,46+/m1/s1.

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

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide has a molecular weight of 709.03 g/mol, XLogP of 9.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 155538099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).