(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate

C38H64O2 — CID 74369062

About (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate

(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate (PubChem CID 74369062) has the molecular formula C38H64O2 and a molecular weight of 552.93 g/mol. Its IUPAC name is (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate.

Molecular Properties

• Compound Name: (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate
• PubChem CID: 74369062
• Molecular Formula: C38H64O2
• Molecular Weight: 552.93 g/mol
• Exact Mass: 552.49
• IUPAC Name: (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate
• SMILES: CCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C
• InChI: InChI=1S/C38H64O2/c1-10-11-12-13-14-15-32(39)40-31-20-22-36(7)29(34(31,4)5)19-23-38(9)30(36)17-16-28-33-27(3)26(2)18-21-35(33,6)24-25-37(28,38)8/h16,26-27,29-31,33H,10-15,17-25H2,1-9H3
• InChIKey: UZLQVROEJVLMNP-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.93
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate?

The IUPAC name of (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate (CID 74369062) is (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate.

What is the SMILES notation for (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate?

The canonical SMILES for (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate is CCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C.

What is the InChIKey of (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate?

The InChIKey is UZLQVROEJVLMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O2/c1-10-11-12-13-14-15-32(39)40-31-20-22-36(7)29(34(31,4)5)19-23-38(9)30(36)17-16-28-33-27(3)26(2)18-21-35(33,6)24-25-37(28,38)8/h16,26-27,29-31,33H,10-15,17-25H2,1-9H3.

What are the key properties of (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate?

(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate has a molecular weight of 552.93 g/mol, XLogP of 10.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate is sourced from PubChem (CID 74369062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).