[(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate

C42H67NO7 — CID 66548193

About [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate

[(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate (PubChem CID 66548193) has the molecular formula C42H67NO7 and a molecular weight of 698.00 g/mol. Its IUPAC name is [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate
• PubChem CID: 66548193
• Molecular Formula: C42H67NO7
• Molecular Weight: 698.00 g/mol
• Exact Mass: 697.49
• IUPAC Name: [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate
• SMILES: CCCCCCNC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C42H67NO7/c1-11-12-13-14-23-43-37(47)42-20-17-26(2)27(3)35(42)31-15-16-34-38(7)24-32(49-29(5)45)36(50-30(6)46)39(8,25-48-28(4)44)33(38)18-19-41(34,10)40(31,9)21-22-42/h15,26-27,32-36H,11-14,16-25H2,1-10H3,(H,43,47)/t26-,27+,32-,33?,34?,35?,36+,38+,39+,40-,41-,42+/m1/s1
• InChIKey: FOVDGTZBTIDRBG-DJPSOAFNSA-N
• XLogP: 8.36
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.00
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate (CID 66548193) is [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate is CCCCCCNC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate?

The InChIKey is FOVDGTZBTIDRBG-DJPSOAFNSA-N. The full InChI is InChI=1S/C42H67NO7/c1-11-12-13-14-23-43-37(47)42-20-17-26(2)27(3)35(42)31-15-16-34-38(7)24-32(49-29(5)45)36(50-30(6)46)39(8,25-48-28(4)44)33(38)18-19-41(34,10)40(31,9)21-22-42/h15,26-27,32-36H,11-14,16-25H2,1-10H3,(H,43,47)/t26-,27+,32-,33?,34?,35?,36+,38+,39+,40-,41-,42+/m1/s1.

What are the key properties of [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate?

[(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate has a molecular weight of 698.00 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate is sourced from PubChem (CID 66548193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).