benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C40H57NO3 — CID 129072387

About benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 129072387) has the molecular formula C40H57NO3 and a molecular weight of 599.90 g/mol. Its IUPAC name is benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• PubChem CID: 129072387
• Molecular Formula: C40H57NO3
• Molecular Weight: 599.90 g/mol
• Exact Mass: 599.43
• IUPAC Name: benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/N(C)C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C40H57NO3/c1-26-17-20-40(35(43)44-25-28-13-11-10-12-14-28)22-21-38(6)30(33(40)27(26)2)15-16-32-37(5)23-29(24-41(8)9)34(42)36(3,4)31(37)18-19-39(32,38)7/h10-15,24,26-27,31-33H,16-23,25H2,1-9H3/b29-24-/t26-,27+,31+,32-,33+,37+,38-,39-,40+/m1/s1
• InChIKey: FSIMMJSQASKWRT-ZCEDUVIISA-N
• XLogP: 9.01
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 129072387) is benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/N(C)C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The InChIKey is FSIMMJSQASKWRT-ZCEDUVIISA-N. The full InChI is InChI=1S/C40H57NO3/c1-26-17-20-40(35(43)44-25-28-13-11-10-12-14-28)22-21-38(6)30(33(40)27(26)2)15-16-32-37(5)23-29(24-41(8)9)34(42)36(3,4)31(37)18-19-39(32,38)7/h10-15,24,26-27,31-33H,16-23,25H2,1-9H3/b29-24-/t26-,27+,31+,32-,33+,37+,38-,39-,40+/m1/s1.

What are the key properties of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 599.90 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 129072387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).