[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C41H58O6 — CID 162951759

About [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162951759) has the molecular formula C41H58O6 and a molecular weight of 646.91 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162951759
• Molecular Formula: C41H58O6
• Molecular Weight: 646.91 g/mol
• Exact Mass: 646.42
• IUPAC Name: [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)OC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)C=Cc5ccc(O)c(O)c5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C41H58O6/c1-26(42)46-25-41-21-19-36(2,3)24-29(41)28-11-13-33-38(6)17-16-34(47-35(45)14-10-27-9-12-30(43)31(44)23-27)37(4,5)32(38)15-18-40(33,8)39(28,7)20-22-41/h9-12,14,23,29,32-34,43-44H,13,15-22,24-25H2,1-8H3/t29-,32-,33+,34-,38-,39+,40+,41+/m0/s1
• InChIKey: JMHJQPZUDYQHOW-LHMMWHCLSA-N
• XLogP: 9.39
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.91
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162951759) is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(=O)OC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)C=Cc5ccc(O)c(O)c5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is JMHJQPZUDYQHOW-LHMMWHCLSA-N. The full InChI is InChI=1S/C41H58O6/c1-26(42)46-25-41-21-19-36(2,3)24-29(41)28-11-13-33-38(6)17-16-34(47-35(45)14-10-27-9-12-30(43)31(44)23-27)37(4,5)32(38)15-18-40(33,8)39(28,7)20-22-41/h9-12,14,23,29,32-34,43-44H,13,15-22,24-25H2,1-8H3/t29-,32-,33+,34-,38-,39+,40+,41+/m0/s1.

What are the key properties of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 646.91 g/mol, XLogP of 9.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162951759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).