methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate

C32H42INO4 — CID 176693297

About methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate

methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate (PubChem CID 176693297) has the molecular formula C32H42INO4 and a molecular weight of 631.60 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
• PubChem CID: 176693297
• Molecular Formula: C32H42INO4
• Molecular Weight: 631.60 g/mol
• Exact Mass: 631.22
• IUPAC Name: methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)CC1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@]4(I)CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C32H42INO4/c1-26(2)9-12-31(25(37)38-8)13-10-29(6)23(20(31)17-26)21(35)15-22-28(29,5)11-14-32(33)27(3,4)24(36)19(18-34)16-30(22,32)7/h15-16,20,23H,9-14,17H2,1-8H3/t20?,23-,28+,29+,30+,31-,32+/m0/s1
• InChIKey: KCHDMUHUXYKPBR-YEGDRQPUSA-N
• XLogP: 6.94
• TPSA: 84.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.60
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate (CID 176693297) is methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)CC1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@]4(I)CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?

The InChIKey is KCHDMUHUXYKPBR-YEGDRQPUSA-N. The full InChI is InChI=1S/C32H42INO4/c1-26(2)9-12-31(25(37)38-8)13-10-29(6)23(20(31)17-26)21(35)15-22-28(29,5)11-14-32(33)27(3,4)24(36)19(18-34)16-30(22,32)7/h15-16,20,23H,9-14,17H2,1-8H3/t20?,23-,28+,29+,30+,31-,32+/m0/s1.

What are the key properties of methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?

methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate has a molecular weight of 631.60 g/mol, XLogP of 6.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 176693297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).