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

C41H64O7 — CID 123686086

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

[(3R,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate (PubChem CID 123686086) has the molecular formula C41H64O7 and a molecular weight of 668.96 g/mol. Its IUPAC name is [(3R,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate
• PubChem CID: 123686086
• Molecular Formula: C41H64O7
• Molecular Weight: 668.96 g/mol
• Exact Mass: 668.47
• IUPAC Name: [(3R,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)C[C@H]1[C@H](OC(=O)C(C)=CC)[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/C41H64O7/c1-12-23(3)28(43)20-26-34(48-35(47)24(4)13-2)41(22-42)27(21-36(26,5)6)25-14-15-30-38(9)18-17-31(44)37(7,8)29(38)16-19-39(30,10)40(25,11)32(45)33(41)46/h12-14,26-27,29-34,42,44-46H,15-22H2,1-11H3/t26-,27?,29?,30?,31-,32-,33+,34-,38-,39+,40-,41-/m0/s1
• InChIKey: FWTISMJBLZWLCC-AIBBPTEYSA-N
• XLogP: 6.72
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.96
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(3R,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate (CID 123686086) is [(3R,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate.

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

The canonical SMILES for [(3R,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)C[C@H]1[C@H](OC(=O)C(C)=CC)[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,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate?

The InChIKey is FWTISMJBLZWLCC-AIBBPTEYSA-N. The full InChI is InChI=1S/C41H64O7/c1-12-23(3)28(43)20-26-34(48-35(47)24(4)13-2)41(22-42)27(21-36(26,5)6)25-14-15-30-38(9)18-17-31(44)37(7,8)29(38)16-19-39(30,10)40(25,11)32(45)33(41)46/h12-14,26-27,29-34,42,44-46H,15-22H2,1-11H3/t26-,27?,29?,30?,31-,32-,33+,34-,38-,39+,40-,41-/m0/s1.

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

[(3R,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate has a molecular weight of 668.96 g/mol, XLogP of 6.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-methyl-2-oxopent-3-enyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 123686086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).