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

C40H64O7 — CID 46861829

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

[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate (PubChem CID 46861829) has the molecular formula C40H64O7 and a molecular weight of 656.95 g/mol. Its IUPAC name is [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate
• PubChem CID: 46861829
• Molecular Formula: C40H64O7
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.47
• IUPAC Name: [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate
• SMILES: C/C=C(/C)C(=O)O[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[C@H]2O
• InChI: InChI=1S/C40H64O7/c1-12-23(3)33(44)46-31-32(47-34(45)24(4)13-2)40(22-41)26(20-35(31,5)6)25-14-15-28-37(9)18-17-29(42)36(7,8)27(37)16-19-38(28,10)39(25,11)21-30(40)43/h12,14,24,26-32,41-43H,13,15-22H2,1-11H3/b23-12-/t24?,26?,27?,28?,29-,30+,31-,32-,37-,38+,39+,40-/m0/s1
• InChIKey: IEGXDYFBGSGVPZ-CFIPLWERSA-N
• XLogP: 7.17
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
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,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate?

The IUPAC name of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate (CID 46861829) is [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate.

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

The canonical SMILES for [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate is C/C=C(/C)C(=O)O[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[C@H]2O.

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

The InChIKey is IEGXDYFBGSGVPZ-CFIPLWERSA-N. The full InChI is InChI=1S/C40H64O7/c1-12-23(3)33(44)46-31-32(47-34(45)24(4)13-2)40(22-41)26(20-35(31,5)6)25-14-15-28-37(9)18-17-29(42)36(7,8)27(37)16-19-38(28,10)39(25,11)21-30(40)43/h12,14,24,26-32,41-43H,13,15-22H2,1-11H3/b23-12-/t24?,26?,27?,28?,29-,30+,31-,32-,37-,38+,39+,40-/m0/s1.

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

[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate has a molecular weight of 656.95 g/mol, XLogP of 7.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate is sourced from PubChem (CID 46861829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).