(10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate

C62H110O5 — CID 162981237

About (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate

(10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate (PubChem CID 162981237) has the molecular formula C62H110O5 and a molecular weight of 935.56 g/mol. Its IUPAC name is (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate.

Molecular Properties

• Compound Name: (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate
• PubChem CID: 162981237
• Molecular Formula: C62H110O5
• Molecular Weight: 935.56 g/mol
• Exact Mass: 934.84
• IUPAC Name: (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C2CC1(C)C
• InChI: InChI=1S/C62H110O5/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-55(64)66-53-42-43-59(7)50(58(53,5)6)41-44-61(9)51(59)40-39-48-49-45-57(3,4)54(47-60(49,8)52(63)46-62(48,61)10)67-56(65)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h39,49-54,63H,11-38,40-47H2,1-10H3
• InChIKey: UHRRODFOVZPZBZ-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.56
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate?

The IUPAC name of (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate (CID 162981237) is (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate.

What is the SMILES notation for (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate?

The canonical SMILES for (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C2CC1(C)C.

What is the InChIKey of (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate?

The InChIKey is UHRRODFOVZPZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H110O5/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-55(64)66-53-42-43-59(7)50(58(53,5)6)41-44-61(9)51(59)40-39-48-49-45-57(3,4)54(47-60(49,8)52(63)46-62(48,61)10)67-56(65)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h39,49-54,63H,11-38,40-47H2,1-10H3.

What are the key properties of (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate?

(10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate has a molecular weight of 935.56 g/mol, XLogP of 18.17, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate is sourced from PubChem (CID 162981237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).