[(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate

C41H60O9 — CID 126497284

About [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate

[(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate (PubChem CID 126497284) has the molecular formula C41H60O9 and a molecular weight of 696.92 g/mol. Its IUPAC name is [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate.

Molecular Properties

• Compound Name: [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate
• PubChem CID: 126497284
• Molecular Formula: C41H60O9
• Molecular Weight: 696.92 g/mol
• Exact Mass: 696.42
• IUPAC Name: [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate
• SMILES: C/C=C/C(=O)OC[C@@]12C(CC(C)(C)[C@@H](O)[C@@H]1OC(=O)/C=C/C)C1=CCC3C(CCC4[C@]3(C)CC[C@H](O)[C@]4(C)COC(=O)/C=C/C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C41H60O9/c1-9-12-32(44)48-23-40(8)29-18-17-26-25(38(29,6)20-19-30(40)42)15-16-27-28-21-37(4,5)35(47)36(50-34(46)14-11-3)41(28,24-49-33(45)13-10-2)31(43)22-39(26,27)7/h9-14,16,25-26,28-31,35-36,42-43,47H,15,17-24H2,1-8H3/b12-9+,13-10+,14-11+/t25?,26?,28?,29?,30-,31+,35-,36-,38+,39-,40+,41-/m0/s1
• InChIKey: UEXSDKDSESPFAY-LRMXDQMQSA-N
• XLogP: 6.02
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.92
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate?

The IUPAC name of [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate (CID 126497284) is [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate.

What is the SMILES notation for [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate?

The canonical SMILES for [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate is C/C=C/C(=O)OC[C@@]12C(CC(C)(C)[C@@H](O)[C@@H]1OC(=O)/C=C/C)C1=CCC3C(CCC4[C@]3(C)CC[C@H](O)[C@]4(C)COC(=O)/C=C/C)[C@]1(C)C[C@H]2O.

What is the InChIKey of [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate?

The InChIKey is UEXSDKDSESPFAY-LRMXDQMQSA-N. The full InChI is InChI=1S/C41H60O9/c1-9-12-32(44)48-23-40(8)29-18-17-26-25(38(29,6)20-19-30(40)42)15-16-27-28-21-37(4,5)35(47)36(50-34(46)14-11-3)41(28,24-49-33(45)13-10-2)31(43)22-39(26,27)7/h9-14,16,25-26,28-31,35-36,42-43,47H,15,17-24H2,1-8H3/b12-9+,13-10+,14-11+/t25?,26?,28?,29?,30-,31+,35-,36-,38+,39-,40+,41-/m0/s1.

What are the key properties of [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate?

[(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate has a molecular weight of 696.92 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate is sourced from PubChem (CID 126497284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).