[(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate

C39H60O8 — CID 102403298

About [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate

[(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 102403298) has the molecular formula C39H60O8 and a molecular weight of 656.90 g/mol. Its IUPAC name is [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 102403298
• Molecular Formula: C39H60O8
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.43
• IUPAC Name: [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)OC1C(OC(C)=O)[C@]2(COC(C)=O)C(O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
• InChI: InChI=1S/C39H60O8/c1-12-22(2)33(44)47-31-32(46-24(4)41)39(21-45-23(3)40)26(19-34(31,5)6)25-13-14-28-36(9)17-16-29(42)35(7,8)27(36)15-18-37(28,10)38(25,11)20-30(39)43/h12-13,26-32,42-43H,14-21H2,1-11H3/b22-12+/t26-,27-,28+,29?,30?,31?,32?,36-,37+,38+,39-/m0/s1
• InChIKey: SUADSCLNADJUEE-IYGPHOPTSA-N
• XLogP: 6.71
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate (CID 102403298) is [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1C(OC(C)=O)[C@]2(COC(C)=O)C(O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C.

What is the InChIKey of [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate?

The InChIKey is SUADSCLNADJUEE-IYGPHOPTSA-N. The full InChI is InChI=1S/C39H60O8/c1-12-22(2)33(44)47-31-32(46-24(4)41)39(21-45-23(3)40)26(19-34(31,5)6)25-13-14-28-36(9)17-16-29(42)35(7,8)27(36)15-18-37(28,10)38(25,11)20-30(39)43/h12-13,26-32,42-43H,14-21H2,1-11H3/b22-12+/t26-,27-,28+,29?,30?,31?,32?,36-,37+,38+,39-/m0/s1.

What are the key properties of [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate?

[(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 656.90 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 102403298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).