[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C39H56O6 — CID 163050356

About [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163050356) has the molecular formula C39H56O6 and a molecular weight of 620.87 g/mol. Its IUPAC name is [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163050356
• Molecular Formula: C39H56O6
• Molecular Weight: 620.87 g/mol
• Exact Mass: 620.41
• IUPAC Name: [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C=Cc6ccc(O)c(O)c6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C39H56O6/c1-24-13-18-39(23-41)20-19-37(5)27(34(39)25(24)2)9-11-31-35(3)16-15-32(36(4,22-40)30(35)14-17-38(31,37)6)45-33(44)12-8-26-7-10-28(42)29(43)21-26/h7-10,12,21,24-25,30-32,34,40-43H,11,13-20,22-23H2,1-6H3/t24-,25+,30-,31-,32+,34+,35+,36+,37-,38-,39-/m1/s1
• InChIKey: LUIROJLLJGFJSC-QXOVZAOCSA-N
• XLogP: 7.65
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.87
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
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,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163050356) is [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@H]1[C@H](C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C=Cc6ccc(O)c(O)c6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is LUIROJLLJGFJSC-QXOVZAOCSA-N. The full InChI is InChI=1S/C39H56O6/c1-24-13-18-39(23-41)20-19-37(5)27(34(39)25(24)2)9-11-31-35(3)16-15-32(36(4,22-40)30(35)14-17-38(31,37)6)45-33(44)12-8-26-7-10-28(42)29(43)21-26/h7-10,12,21,24-25,30-32,34,40-43H,11,13-20,22-23H2,1-6H3/t24-,25+,30-,31-,32+,34+,35+,36+,37-,38-,39-/m1/s1.

What are the key properties of [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 620.87 g/mol, XLogP of 7.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163050356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).