(5-hydroxy-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

C46H80O3 — CID 85211577

About (5-hydroxy-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

(5-hydroxy-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 85211577) has the molecular formula C46H80O3 and a molecular weight of 681.14 g/mol. Its IUPAC name is (5-hydroxy-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: (5-hydroxy-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: 85211577
• Molecular Formula: C46H80O3
• Molecular Weight: 681.14 g/mol
• Exact Mass: 680.61
• IUPAC Name: (5-hydroxy-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(C(O)CC3(C)C2CCC2C4C(C)C(C)=CCC4(C)CCC23C)C1(C)C
• InChI: InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)49-38-27-29-44(7)37-25-24-35-40-34(3)33(2)26-28-43(40,6)30-31-45(35,8)46(37,9)32-36(47)41(44)42(38,4)5/h26,34-38,40-41,47H,10-25,27-32H2,1-9H3
• InChIKey: QNARVKPLYGLPRH-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.14
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (5-hydroxy-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 (5-hydroxy-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 85211577) is (5-hydroxy-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 (5-hydroxy-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 (5-hydroxy-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(C(O)CC3(C)C2CCC2C4C(C)C(C)=CCC4(C)CCC23C)C1(C)C.

What is the InChIKey of (5-hydroxy-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 QNARVKPLYGLPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)49-38-27-29-44(7)37-25-24-35-40-34(3)33(2)26-28-43(40,6)30-31-45(35,8)46(37,9)32-36(47)41(44)42(38,4)5/h26,34-38,40-41,47H,10-25,27-32H2,1-9H3.

What are the key properties of (5-hydroxy-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?

(5-hydroxy-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 681.14 g/mol, XLogP of 13.03, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5-hydroxy-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 85211577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).