benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C39H55NO3 — CID 129072471

About benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 129072471) has the molecular formula C39H55NO3 and a molecular weight of 585.87 g/mol. Its IUPAC name is benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• PubChem CID: 129072471
• Molecular Formula: C39H55NO3
• Molecular Weight: 585.87 g/mol
• Exact Mass: 585.42
• IUPAC Name: benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES: CC(=O)NC1=CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C39H55NO3/c1-25-16-21-39(34(42)43-24-28-12-10-9-11-13-28)23-22-37(7)29(33(39)26(25)2)14-15-31-36(6)19-18-32(40-27(3)41)35(4,5)30(36)17-20-38(31,37)8/h9-14,18,25-26,30-31,33H,15-17,19-24H2,1-8H3,(H,40,41)/t25-,26+,30+,31-,33+,36+,37-,38-,39+/m1/s1
• InChIKey: FCLYLCFKMVTRSB-MFHJSCPSSA-N
• XLogP: 9.02
• 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	585.87
LogP ≤ 5	9.02
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 benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The IUPAC name of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 129072471) is benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is CC(=O)NC1=CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The InChIKey is FCLYLCFKMVTRSB-MFHJSCPSSA-N. The full InChI is InChI=1S/C39H55NO3/c1-25-16-21-39(34(42)43-24-28-12-10-9-11-13-28)23-22-37(7)29(33(39)26(25)2)14-15-31-36(6)19-18-32(40-27(3)41)35(4,5)30(36)17-20-38(31,37)8/h9-14,18,25-26,30-31,33H,15-17,19-24H2,1-8H3,(H,40,41)/t25-,26+,30+,31-,33+,36+,37-,38-,39+/m1/s1.

What are the key properties of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 585.87 g/mol, XLogP of 9.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 129072471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).