[(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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

C46H80O4 — CID 162852125

About [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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

[(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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 162852125) has the molecular formula C46H80O4 and a molecular weight of 697.14 g/mol. Its IUPAC name is [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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: [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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: 162852125
• Molecular Formula: C46H80O4
• Molecular Weight: 697.14 g/mol
• Exact Mass: 696.61
• IUPAC Name: [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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)O[C@H]1C[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)C=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C46H80O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(49)50-38-31-37(48)46(9)36(42(38,4)5)24-25-45(8)40(46)35(47)30-33-34-32-41(2,3)26-27-43(34,6)28-29-44(33,45)7/h30,34-38,40,47-48H,10-29,31-32H2,1-9H3/t34-,35-,36-,37+,38-,40-,43+,44+,45+,46+/m0/s1
• InChIKey: UJTPQYVRXGNYIM-AIPIWXKNSA-N
• XLogP: 12.14
• 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	12.14
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 [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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 [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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 162852125) is [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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 [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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 [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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)O[C@H]1C[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)C=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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 UJTPQYVRXGNYIM-AIPIWXKNSA-N. The full InChI is InChI=1S/C46H80O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(49)50-38-31-37(48)46(9)36(42(38,4)5)24-25-45(8)40(46)35(47)30-33-34-32-41(2,3)26-27-43(34,6)28-29-44(33,45)7/h30,34-38,40,47-48H,10-29,31-32H2,1-9H3/t34-,35-,36-,37+,38-,40-,43+,44+,45+,46+/m0/s1.

What are the key properties of [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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?

[(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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 697.14 g/mol, XLogP of 12.14, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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 162852125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).