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

C32H44O13 — CID 162855042

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

[(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate (PubChem CID 162855042) has the molecular formula C32H44O13 and a molecular weight of 636.69 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate
• PubChem CID: 162855042
• Molecular Formula: C32H44O13
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.28
• IUPAC Name: [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate
• SMILES: COCC1=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(=O)CC(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C=C1
• InChI: InChI=1S/C32H44O13/c1-16(2)11-26(36)44-24-13-23(42-19(5)34)30(7)22(41-18(4)33)10-9-21(14-39-8)12-25-32(38,17(3)29(37)45-25)28(43-20(6)35)27(30)31(24)15-40-31/h9-10,12,16-17,22-25,27-28,38H,11,13-15H2,1-8H3/t17-,22-,23-,24+,25-,27+,28-,30-,31+,32-/m0/s1
• InChIKey: LFRVYQFDCSCARP-MALIQLFUSA-N
• XLogP: 1.97
• TPSA: 173.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate (CID 162855042) is [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate.

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

The canonical SMILES for [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate is COCC1=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(=O)CC(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C=C1.

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

The InChIKey is LFRVYQFDCSCARP-MALIQLFUSA-N. The full InChI is InChI=1S/C32H44O13/c1-16(2)11-26(36)44-24-13-23(42-19(5)34)30(7)22(41-18(4)33)10-9-21(14-39-8)12-25-32(38,17(3)29(37)45-25)28(43-20(6)35)27(30)31(24)15-40-31/h9-10,12,16-17,22-25,27-28,38H,11,13-15H2,1-8H3/t17-,22-,23-,24+,25-,27+,28-,30-,31+,32-/m0/s1.

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

[(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate has a molecular weight of 636.69 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate is sourced from PubChem (CID 162855042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).