[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate

C39H57NO3 — CID 42599718

About [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate

[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate (PubChem CID 42599718) has the molecular formula C39H57NO3 and a molecular weight of 587.89 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate.

Molecular Properties

• Compound Name: [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate
• PubChem CID: 42599718
• Molecular Formula: C39H57NO3
• Molecular Weight: 587.89 g/mol
• Exact Mass: 587.43
• IUPAC Name: [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CNC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C39H57NO3/c1-25-16-19-36(5)22-23-38(7)28(33(36)26(25)2)14-15-30-37(6)20-18-31(35(3,4)29(37)17-21-39(30,38)8)43-32(41)24-40-34(42)27-12-10-9-11-13-27/h9-14,25-26,29-31,33H,15-24H2,1-8H3,(H,40,42)/t25-,26+,29+,30-,31+,33+,36-,37+,38-,39-/m1/s1
• InChIKey: RXHRRVVNTJRTEB-XOIWPRPESA-N
• XLogP: 9.01
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.89
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate (CID 42599718) is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate.

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

The canonical SMILES for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CNC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

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

The InChIKey is RXHRRVVNTJRTEB-XOIWPRPESA-N. The full InChI is InChI=1S/C39H57NO3/c1-25-16-19-36(5)22-23-38(7)28(33(36)26(25)2)14-15-30-37(6)20-18-31(35(3,4)29(37)17-21-39(30,38)8)43-32(41)24-40-34(42)27-12-10-9-11-13-27/h9-14,25-26,29-31,33H,15-24H2,1-8H3,(H,40,42)/t25-,26+,29+,30-,31+,33+,36-,37+,38-,39-/m1/s1.

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

[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate has a molecular weight of 587.89 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2-benzamidoacetate is sourced from PubChem (CID 42599718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).