[(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate

C38H58O7 — CID 126497093

About [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate

[(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 126497093) has the molecular formula C38H58O7 and a molecular weight of 626.88 g/mol. Its IUPAC name is [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
• PubChem CID: 126497093
• Molecular Formula: C38H58O7
• Molecular Weight: 626.88 g/mol
• Exact Mass: 626.42
• IUPAC Name: [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
• SMILES: C=CCCC(=O)OC[C@]12C[C@H](O)C(C)(C)CC1C1=CCC3C(CCC4[C@]3(C)CC[C@H](O)[C@]4(C)COC(=O)/C(C)=C/C)C1C[C@H]2O
• InChI: InChI=1S/C38H58O7/c1-8-10-11-33(42)44-22-38-20-32(41)35(4,5)19-28(38)25-12-14-27-24(26(25)18-31(38)40)13-15-29-36(27,6)17-16-30(39)37(29,7)21-45-34(43)23(3)9-2/h8-9,12,24,26-32,39-41H,1,10-11,13-22H2,2-7H3/b23-9+/t24?,26?,27?,28?,29?,30-,31+,32-,36+,37+,38+/m0/s1
• InChIKey: URAPEVWGMHTGKM-HQLVUDLESA-N
• XLogP: 6.31
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.88
LogP ≤ 5	6.31
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 [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate?

The IUPAC name of [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate (CID 126497093) is [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate?

The canonical SMILES for [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate is C=CCCC(=O)OC[C@]12C[C@H](O)C(C)(C)CC1C1=CCC3C(CCC4[C@]3(C)CC[C@H](O)[C@]4(C)COC(=O)/C(C)=C/C)C1C[C@H]2O.

What is the InChIKey of [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate?

The InChIKey is URAPEVWGMHTGKM-HQLVUDLESA-N. The full InChI is InChI=1S/C38H58O7/c1-8-10-11-33(42)44-22-38-20-32(41)35(4,5)19-28(38)25-12-14-27-24(26(25)18-31(38)40)13-15-29-36(27,6)17-16-30(39)37(29,7)21-45-34(43)23(3)9-2/h8-9,12,24,26-32,39-41H,1,10-11,13-22H2,2-7H3/b23-9+/t24?,26?,27?,28?,29?,30-,31+,32-,36+,37+,38+/m0/s1.

What are the key properties of [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate?

[(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 626.88 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 126497093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).