(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C46H78O3 — CID 91391425

About (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 91391425) has the molecular formula C46H78O3 and a molecular weight of 679.13 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 91391425
• Molecular Formula: C46H78O3
• Molecular Weight: 679.13 g/mol
• Exact Mass: 678.60
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: CCCCCCC=CCCCCCCCCO[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C46H78O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33-49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-40-35(3)34(2)25-30-46(40,41(47)48)32-31-44(36,45)7/h14-15,23,34-35,37-40H,9-13,16-22,24-33H2,1-8H3,(H,47,48)/t34-,35+,37?,38-,39+,40+,43+,44-,45-,46+/m1/s1
• InChIKey: SKMCYEYOCQGBMJ-FIGKMTFASA-N
• XLogP: 13.37
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.13
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 91391425) is (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CCCCCCC=CCCCCCCCCO[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C.

What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is SKMCYEYOCQGBMJ-FIGKMTFASA-N. The full InChI is InChI=1S/C46H78O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33-49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-40-35(3)34(2)25-30-46(40,41(47)48)32-31-44(36,45)7/h14-15,23,34-35,37-40H,9-13,16-22,24-33H2,1-8H3,(H,47,48)/t34-,35+,37?,38-,39+,40+,43+,44-,45-,46+/m1/s1.

What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 679.13 g/mol, XLogP of 13.37, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hexadec-9-enoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 91391425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).