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

C40H60O8 — CID 102572870

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

[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 102572870) has the molecular formula C40H60O8 and a molecular weight of 668.91 g/mol. Its IUPAC name is [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 102572870
• Molecular Formula: C40H60O8
• Molecular Weight: 668.91 g/mol
• Exact Mass: 668.43
• IUPAC Name: [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
• InChI: InChI=1S/C40H60O8/c1-11-23(3)33(45)47-31-32(48-34(46)24(4)12-2)40(22-42)26(19-35(31,5)6)25-13-14-28-36(7)17-16-29(43)37(8,21-41)27(36)15-18-38(28,9)39(25,10)20-30(40)44/h11-13,21,26-32,42-44H,14-20,22H2,1-10H3/b23-11-,24-12-/t26-,27+,28+,29-,30+,31-,32-,36-,37+,38+,39+,40-/m0/s1
• InChIKey: KJMSSORRWLAZCZ-LSCWCALVSA-N
• XLogP: 6.27
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.91
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate (CID 102572870) is [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate.

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

The canonical SMILES for [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C.

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

The InChIKey is KJMSSORRWLAZCZ-LSCWCALVSA-N. The full InChI is InChI=1S/C40H60O8/c1-11-23(3)33(45)47-31-32(48-34(46)24(4)12-2)40(22-42)26(19-35(31,5)6)25-13-14-28-36(7)17-16-29(43)37(8,21-41)27(36)15-18-38(28,9)39(25,10)20-30(40)44/h11-13,21,26-32,42-44H,14-20,22H2,1-10H3/b23-11-,24-12-/t26-,27+,28+,29-,30+,31-,32-,36-,37+,38+,39+,40-/m0/s1.

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

[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 668.91 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 102572870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).