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

C40H62O8 — CID 123916972

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

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate (PubChem CID 123916972) has the molecular formula C40H62O8 and a molecular weight of 670.93 g/mol. Its IUPAC name is [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate
• PubChem CID: 123916972
• Molecular Formula: C40H62O8
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.44
• IUPAC Name: [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4C5CC(C)(C)[C@@H](O)[C@H](OC(=O)C(C)=CC)[C@]5(CO)[C@H](O)C[C@]43C)[C@@]2(C)CC[C@@H]1O
• InChI: InChI=1S/C40H62O8/c1-11-23(3)33(45)47-22-37(8)27-15-18-38(9)28(36(27,7)17-16-29(37)42)14-13-25-26-19-35(5,6)31(44)32(48-34(46)24(4)12-2)40(26,21-41)30(43)20-39(25,38)10/h11-13,26-32,41-44H,14-22H2,1-10H3/t26?,27?,28?,29-,30+,31-,32-,36-,37+,38+,39+,40-/m0/s1
• InChIKey: XXJPNMDZILOGSW-LNQIQVONSA-N
• XLogP: 6.06
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate?

The IUPAC name of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate (CID 123916972) is [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate.

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

The canonical SMILES for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate is CC=C(C)C(=O)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4C5CC(C)(C)[C@@H](O)[C@H](OC(=O)C(C)=CC)[C@]5(CO)[C@H](O)C[C@]43C)[C@@]2(C)CC[C@@H]1O.

What is the InChIKey of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate?

The InChIKey is XXJPNMDZILOGSW-LNQIQVONSA-N. The full InChI is InChI=1S/C40H62O8/c1-11-23(3)33(45)47-22-37(8)27-15-18-38(9)28(36(27,7)17-16-29(37)42)14-13-25-26-19-35(5,6)31(44)32(48-34(46)24(4)12-2)40(26,21-41)30(43)20-39(25,38)10/h11-13,26-32,41-44H,14-22H2,1-10H3/t26?,27?,28?,29-,30+,31-,32-,36-,37+,38+,39+,40-/m0/s1.

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

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate has a molecular weight of 670.93 g/mol, XLogP of 6.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate is sourced from PubChem (CID 123916972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).