[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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

C34H46O15 — CID 163070895

About [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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 163070895) has the molecular formula C34H46O15 and a molecular weight of 694.73 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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: 163070895
• Molecular Formula: C34H46O15
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.28
• IUPAC Name: [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C=C1
• InChI: InChI=1S/C34H46O15/c1-16(2)12-25(39)49-29-26(45-19(5)36)28(46-20(6)37)32(8)23(44-18(4)35)11-10-22(14-42-9)13-24-34(41,17(3)31(40)48-24)30(47-21(7)38)27(32)33(29)15-43-33/h10-11,13,16-17,23-24,26-30,41H,12,14-15H2,1-9H3/t17-,23-,24-,26+,27+,28-,29+,30-,32+,33-,34-/m0/s1
• InChIKey: VOWVJIVXRZVFAG-GTIYJASKSA-N
• XLogP: 1.51
• TPSA: 199.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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 163070895) is [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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@H](OC(C)=O)[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,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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 VOWVJIVXRZVFAG-GTIYJASKSA-N. The full InChI is InChI=1S/C34H46O15/c1-16(2)12-25(39)49-29-26(45-19(5)36)28(46-20(6)37)32(8)23(44-18(4)35)11-10-22(14-42-9)13-24-34(41,17(3)31(40)48-24)30(47-21(7)38)27(32)33(29)15-43-33/h10-11,13,16-17,23-24,26-30,41H,12,14-15H2,1-9H3/t17-,23-,24-,26+,27+,28-,29+,30-,32+,33-,34-/m0/s1.

What are the key properties of [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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 694.73 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-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 163070895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).