9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde

C28H39IO3 — CID 144586890

About 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde

9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde (PubChem CID 144586890) has the molecular formula C28H39IO3 and a molecular weight of 550.52 g/mol. Its IUPAC name is 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde.

Molecular Properties

• Compound Name: 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde
• PubChem CID: 144586890
• Molecular Formula: C28H39IO3
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.19
• IUPAC Name: 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde
• SMILES: CC1(C)CCC2(C=O)CCC3C(C(=O)C=C4C3(C)CCC3C(C)(I)C(=O)CCC43C)C2C1
• InChI: InChI=1S/C28H39IO3/c1-24(2)12-13-28(16-30)11-6-17-23(18(28)15-24)19(31)14-21-25(17,3)9-7-20-26(21,4)10-8-22(32)27(20,5)29/h14,16-18,20,23H,6-13,15H2,1-5H3
• InChIKey: ZHLDZVCOMFIXIM-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde?

The IUPAC name of 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde (CID 144586890) is 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde.

What is the SMILES notation for 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde?

The canonical SMILES for 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde is CC1(C)CCC2(C=O)CCC3C(C(=O)C=C4C3(C)CCC3C(C)(I)C(=O)CCC43C)C2C1.

What is the InChIKey of 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde?

The InChIKey is ZHLDZVCOMFIXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39IO3/c1-24(2)12-13-28(16-30)11-6-17-23(18(28)15-24)19(31)14-21-25(17,3)9-7-20-26(21,4)10-8-22(32)27(20,5)29/h14,16-18,20,23H,6-13,15H2,1-5H3.

What are the key properties of 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde?

9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde has a molecular weight of 550.52 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-iodo-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydro-1H-picene-4a-carbaldehyde is sourced from PubChem (CID 144586890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).