[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate

C36H50O14 — CID 71523979

About [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate

[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate (PubChem CID 71523979) has the molecular formula C36H50O14 and a molecular weight of 706.78 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate
• PubChem CID: 71523979
• Molecular Formula: C36H50O14
• Molecular Weight: 706.78 g/mol
• Exact Mass: 706.32
• IUPAC Name: [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate
• SMILES: CC(=O)O[C@H]1/C=C\C(COC(=O)CC(C)C)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)C[C@H](OC(=O)CC(C)C)[C@]12C
• InChI: InChI=1S/C36H50O14/c1-18(2)12-29(40)44-16-24-10-11-25(46-21(6)37)34(9)26(49-30(41)13-19(3)4)15-27(47-22(7)38)35(17-45-35)31(34)32(48-23(8)39)36(43)20(5)33(42)50-28(36)14-24/h10-11,14,18-20,25-28,31-32,43H,12-13,15-17H2,1-9H3/b11-10-,24-14+/t20-,25-,26-,27+,28-,31+,32-,34-,35+,36-/m0/s1
• InChIKey: NFTUAMISFLCLDT-FQGMVDKISA-N
• XLogP: 2.91
• TPSA: 190.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.78
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate?

The IUPAC name of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate (CID 71523979) is [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate.

What is the SMILES notation for [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate?

The canonical SMILES for [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate is CC(=O)O[C@H]1/C=C\C(COC(=O)CC(C)C)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)C[C@H](OC(=O)CC(C)C)[C@]12C.

What is the InChIKey of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate?

The InChIKey is NFTUAMISFLCLDT-FQGMVDKISA-N. The full InChI is InChI=1S/C36H50O14/c1-18(2)12-29(40)44-16-24-10-11-25(46-21(6)37)34(9)26(49-30(41)13-19(3)4)15-27(47-22(7)38)35(17-45-35)31(34)32(48-23(8)39)36(43)20(5)33(42)50-28(36)14-24/h10-11,14,18-20,25-28,31-32,43H,12-13,15-17H2,1-9H3/b11-10-,24-14+/t20-,25-,26-,27+,28-,31+,32-,34-,35+,36-/m0/s1.

What are the key properties of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate?

[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate has a molecular weight of 706.78 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 71523979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).