[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate

C42H62O9 — CID 123827599

About [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate (PubChem CID 123827599) has the molecular formula C42H62O9 and a molecular weight of 710.95 g/mol. Its IUPAC name is [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate.

Molecular Properties

• Compound Name: [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate
• PubChem CID: 123827599
• Molecular Formula: C42H62O9
• Molecular Weight: 710.95 g/mol
• Exact Mass: 710.44
• IUPAC Name: [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate
• SMILES: CC=CC(=O)OC[C@@]12C(CC(C)(C)[C@@H](OC(=O)C=CC)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O)[C@](C)(COC(=O)C=CC)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C42H62O9/c1-10-13-32(45)49-24-39(7)28-18-21-40(8)29(38(28,6)20-19-30(39)43)17-16-26-27-22-37(4,5)36(51-34(47)15-12-3)35(48)42(27,25-50-33(46)14-11-2)31(44)23-41(26,40)9/h10-16,27-31,35-36,43-44,48H,17-25H2,1-9H3/t27?,28?,29?,30-,31+,35-,36-,38-,39+,40+,41+,42-/m0/s1
• InChIKey: DCNUHQSOKAVDFK-WRGCVUGSSA-N
• XLogP: 6.41
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.95
LogP ≤ 5	6.41
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,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate?

The IUPAC name of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate (CID 123827599) is [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate.

What is the SMILES notation for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate?

The canonical SMILES for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate is CC=CC(=O)OC[C@@]12C(CC(C)(C)[C@@H](OC(=O)C=CC)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O)[C@](C)(COC(=O)C=CC)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate?

The InChIKey is DCNUHQSOKAVDFK-WRGCVUGSSA-N. The full InChI is InChI=1S/C42H62O9/c1-10-13-32(45)49-24-39(7)28-18-21-40(8)29(38(28,6)20-19-30(39)43)17-16-26-27-22-37(4,5)36(51-34(47)15-12-3)35(48)42(27,25-50-33(46)14-11-2)31(44)23-41(26,40)9/h10-16,27-31,35-36,43-44,48H,17-25H2,1-9H3/t27?,28?,29?,30-,31+,35-,36-,38-,39+,40+,41+,42-/m0/s1.

What are the key properties of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate?

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate has a molecular weight of 710.95 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate is sourced from PubChem (CID 123827599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).