[(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate

C42H60O8 — CID 123946909

About [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate

[(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate (PubChem CID 123946909) has the molecular formula C42H60O8 and a molecular weight of 692.93 g/mol. Its IUPAC name is [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate
• PubChem CID: 123946909
• Molecular Formula: C42H60O8
• Molecular Weight: 692.93 g/mol
• Exact Mass: 692.43
• IUPAC Name: [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate
• SMILES: CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C42H60O8/c1-10-24(2)35(47)49-33-34(50-36(48)25-14-12-11-13-15-25)42(23-43)27(22-37(33,3)4)26-16-17-29-39(7)20-19-30(44)38(5,6)28(39)18-21-40(29,8)41(26,9)31(45)32(42)46/h10-16,27-34,43-46H,17-23H2,1-9H3/t27?,28?,29?,30-,31-,32+,33-,34-,39-,40+,41-,42-/m0/s1
• InChIKey: DAZNMKAZTACYHQ-YMFLMSQYSA-N
• XLogP: 6.41
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.93
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate?

The IUPAC name of [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate (CID 123946909) is [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate.

What is the SMILES notation for [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate?

The canonical SMILES for [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate is CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O.

What is the InChIKey of [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate?

The InChIKey is DAZNMKAZTACYHQ-YMFLMSQYSA-N. The full InChI is InChI=1S/C42H60O8/c1-10-24(2)35(47)49-33-34(50-36(48)25-14-12-11-13-15-25)42(23-43)27(22-37(33,3)4)26-16-17-29-39(7)20-19-30(44)38(5,6)28(39)18-21-40(29,8)41(26,9)31(45)32(42)46/h10-16,27-34,43-46H,17-23H2,1-9H3/t27?,28?,29?,30-,31-,32+,33-,34-,39-,40+,41-,42-/m0/s1.

What are the key properties of [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate?

[(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate has a molecular weight of 692.93 g/mol, XLogP of 6.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate is sourced from PubChem (CID 123946909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).