3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate

C34H46INO4 — CID 88949033

About 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate

3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate (PubChem CID 88949033) has the molecular formula C34H46INO4 and a molecular weight of 659.65 g/mol. Its IUPAC name is 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate.

Molecular Properties

• Compound Name: 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate
• PubChem CID: 88949033
• Molecular Formula: C34H46INO4
• Molecular Weight: 659.65 g/mol
• Exact Mass: 659.25
• IUPAC Name: 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate
• SMILES: C[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(CCCOC(=O)CI)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C34H46INO4/c1-21-23-8-10-32(5)26(31(23,4)17-22(20-36)29(21)39)16-25(37)28-24-18-30(2,3)11-13-34(24,14-12-33(28,32)6)9-7-15-40-27(38)19-35/h16-17,21,23-24,28H,7-15,18-19H2,1-6H3/t21-,23-,24?,28?,31-,32+,33+,34+/m0/s1
• InChIKey: AQVALVOBPOTUAZ-MVUJNYOESA-N
• XLogP: 7.57
• TPSA: 84.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.65
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate?

The IUPAC name of 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate (CID 88949033) is 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate.

What is the SMILES notation for 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate?

The canonical SMILES for 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(CCCOC(=O)CI)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate?

The InChIKey is AQVALVOBPOTUAZ-MVUJNYOESA-N. The full InChI is InChI=1S/C34H46INO4/c1-21-23-8-10-32(5)26(31(23,4)17-22(20-36)29(21)39)16-25(37)28-24-18-30(2,3)11-13-34(24,14-12-33(28,32)6)9-7-15-40-27(38)19-35/h16-17,21,23-24,28H,7-15,18-19H2,1-6H3/t21-,23-,24?,28?,31-,32+,33+,34+/m0/s1.

What are the key properties of 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate?

3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate has a molecular weight of 659.65 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate is sourced from PubChem (CID 88949033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).