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

C60H76N2O6 — CID 155533572

About (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[3,4,5-tris(phenylmethoxy)benzoyl]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-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (PubChem CID 155533572) has the molecular formula C60H76N2O6 and a molecular weight of 921.28 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-[[3,4,5-tris(phenylmethoxy)benzoyl]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-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
• PubChem CID: 155533572
• Molecular Formula: C60H76N2O6
• Molecular Weight: 921.28 g/mol
• Exact Mass: 920.57
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[3,4,5-tris(phenylmethoxy)benzoyl]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)c3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)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/C60H76N2O6/c1-40-25-30-60(32-31-58(6)46(52(60)41(40)2)23-24-50-57(5)28-27-51(63)56(3,4)49(57)26-29-59(50,58)7)55(65)62-34-33-61-54(64)45-35-47(66-37-42-17-11-8-12-18-42)53(68-39-44-21-15-10-16-22-44)48(36-45)67-38-43-19-13-9-14-20-43/h8-23,35-36,40-41,49-52,63H,24-34,37-39H2,1-7H3,(H,61,64)(H,62,65)/t40-,41+,49+,50-,51+,52+,57+,58-,59-,60+/m1/s1
• InChIKey: NCEMREVOHAOFOE-JALVQUHBSA-N
• XLogP: 12.29
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.28
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[3,4,5-tris(phenylmethoxy)benzoyl]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-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (CID 155533572) is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[3,4,5-tris(phenylmethoxy)benzoyl]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-[[3,4,5-tris(phenylmethoxy)benzoyl]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-[[3,4,5-tris(phenylmethoxy)benzoyl]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)c3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)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-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?

The InChIKey is NCEMREVOHAOFOE-JALVQUHBSA-N. The full InChI is InChI=1S/C60H76N2O6/c1-40-25-30-60(32-31-58(6)46(52(60)41(40)2)23-24-50-57(5)28-27-51(63)56(3,4)49(57)26-29-59(50,58)7)55(65)62-34-33-61-54(64)45-35-47(66-37-42-17-11-8-12-18-42)53(68-39-44-21-15-10-16-22-44)48(36-45)67-38-43-19-13-9-14-20-43/h8-23,35-36,40-41,49-52,63H,24-34,37-39H2,1-7H3,(H,61,64)(H,62,65)/t40-,41+,49+,50-,51+,52+,57+,58-,59-,60+/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-[[3,4,5-tris(phenylmethoxy)benzoyl]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-[[3,4,5-tris(phenylmethoxy)benzoyl]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 921.28 g/mol, XLogP of 12.29, 14 rotatable bonds, 3 hydrogen bond donors, and 6 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-[[3,4,5-tris(phenylmethoxy)benzoyl]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 155533572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).