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

C40H62O8 — CID 11571099

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

[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate (PubChem CID 11571099) has the molecular formula C40H62O8 and a molecular weight of 670.93 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-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate.

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-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate
• PubChem CID: 11571099
• Molecular Formula: C40H62O8
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.44
• IUPAC Name: [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C2(C)OC2C)C(C)(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@]21CO
• InChI: InChI=1S/C40H62O8/c1-12-22(2)32(44)46-31-30(47-33(45)39(11)23(3)48-39)34(4,5)19-25-24-13-14-27-36(8)17-16-28(42)35(6,7)26(36)15-18-37(27,9)38(24,10)20-29(43)40(25,31)21-41/h12-13,23,25-31,41-43H,14-21H2,1-11H3/b22-12-/t23?,25?,26?,27?,28-,29+,30-,31-,36-,37+,38+,39?,40-/m0/s1
• InChIKey: QXPCSAHNXSIJKK-ILGVBTBXSA-N
• XLogP: 6.30
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Three-membered_heterocycle', '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-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate?

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-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate (CID 11571099) is [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate.

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-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate?

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-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C2(C)OC2C)C(C)(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@]21CO.

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-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate?

The InChIKey is QXPCSAHNXSIJKK-ILGVBTBXSA-N. The full InChI is InChI=1S/C40H62O8/c1-12-22(2)32(44)46-31-30(47-33(45)39(11)23(3)48-39)34(4,5)19-25-24-13-14-27-36(8)17-16-28(42)35(6,7)26(36)15-18-37(27,9)38(24,10)20-29(43)40(25,31)21-41/h12-13,23,25-31,41-43H,14-21H2,1-11H3/b22-12-/t23?,25?,26?,27?,28-,29+,30-,31-,36-,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-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate?

[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate has a molecular weight of 670.93 g/mol, XLogP of 6.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 11571099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).