[(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate

C46H80O4 — CID 11700385

About [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate

[(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate (PubChem CID 11700385) has the molecular formula C46H80O4 and a molecular weight of 697.14 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate.

Molecular Properties

• Compound Name: [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate
• PubChem CID: 11700385
• Molecular Formula: C46H80O4
• Molecular Weight: 697.14 g/mol
• Exact Mass: 696.61
• IUPAC Name: [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@@H](O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)[C@@H](O)C[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)50-38-26-28-43(6)36(42(38,4)5)25-29-45(8)41(43)35(47)30-34-40-33(3)32(2)24-27-44(40,7)37(48)31-46(34,45)9/h30,32-33,35-38,40-41,47-48H,10-29,31H2,1-9H3/t32-,33+,35+,36+,37+,38+,40+,41-,43+,44-,45-,46-/m1/s1
• InChIKey: KOWZUGPUYQYBCP-UCMMQXILSA-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 [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate?

The IUPAC name of [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate (CID 11700385) is [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate.

What is the SMILES notation for [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate?

The canonical SMILES for [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@@H](O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate?

The InChIKey is KOWZUGPUYQYBCP-UCMMQXILSA-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)50-38-26-28-43(6)36(42(38,4)5)25-29-45(8)41(43)35(47)30-34-40-33(3)32(2)24-27-44(40,7)37(48)31-46(34,45)9/h30,32-33,35-38,40-41,47-48H,10-29,31H2,1-9H3/t32-,33+,35+,36+,37+,38+,40+,41-,43+,44-,45-,46-/m1/s1.

What are the key properties of [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate?

[(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] 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 [(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14S,14aR,14bS)-8,14-dihydroxy-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] hexadecanoate is sourced from PubChem (CID 11700385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).