(8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate

C46H80O4 — CID 162882407

About (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate

(8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate (PubChem CID 162882407) has the molecular formula C46H80O4 and a molecular weight of 697.14 g/mol. Its IUPAC name is (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate.

Molecular Properties

• Compound Name: (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate
• PubChem CID: 162882407
• Molecular Formula: C46H80O4
• Molecular Weight: 697.14 g/mol
• Exact Mass: 696.61
• IUPAC Name: (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CC(O)C4(C)C(O)CC23C)C1(C)C
• InChI: InChI=1S/C46H80O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(49)50-39-27-28-43(6)35(42(39,4)5)26-29-44(7)36(43)25-24-34-41-33(3)32(2)30-37(47)46(41,9)38(48)31-45(34,44)8/h30,33-39,41,47-48H,10-29,31H2,1-9H3
• InChIKey: QPYYOHCAQKRDEU-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.14
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate?

The IUPAC name of (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate (CID 162882407) is (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate.

What is the SMILES notation for (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate?

The canonical SMILES for (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CC(O)C4(C)C(O)CC23C)C1(C)C.

What is the InChIKey of (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate?

The InChIKey is QPYYOHCAQKRDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(49)50-39-27-28-43(6)35(42(39,4)5)26-29-44(7)36(43)25-24-34-41-33(3)32(2)30-37(47)46(41,9)38(48)31-45(34,44)8/h30,33-39,41,47-48H,10-29,31H2,1-9H3.

What are the key properties of (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate?

(8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate has a molecular weight of 697.14 g/mol, XLogP of 12.00, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate is sourced from PubChem (CID 162882407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).