[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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

C34H46O16 — CID 162857432

IUPAC[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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
SMILESCOCC1=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(=O)CO)C=C1
InChIInChI=1S/C34H46O16/c1-16(2)11-24(39)50-29-26(45-18(4)36)28(46-19(5)37)32(7)22(48-25(40)13-35)10-9-21(14-43-8)12-23-34(42,17(3)31(41)49-23)30(47-20(6)38)27(32)33(29)15-44-33/h9-10,12,16-17,22-23,26-30,35,42H,11,13-15H2,1-8H3/t17-,22-,23-,26+,27+,28-,29+,30-,32+,33-,34-/m0/s1
InChIKeyOLSYKOBNGGUPBJ-JEGRWEEOSA-N
MW710.73 g/mol
LogP0.48
Rot. Bonds10

About [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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 162857432) has the molecular formula C34H46O16 and a molecular weight of 710.73 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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 CID162857432
Molecular FormulaC34H46O16
Molecular Weight710.73 g/mol
Exact Mass710.28
IUPAC Name[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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
SMILESCOCC1=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(=O)CO)C=C1
InChIInChI=1S/C34H46O16/c1-16(2)11-24(39)50-29-26(45-18(4)36)28(46-19(5)37)32(7)22(48-25(40)13-35)10-9-21(14-43-8)12-23-34(42,17(3)31(41)49-23)30(47-20(6)38)27(32)33(29)15-44-33/h9-10,12,16-17,22-23,26-30,35,42H,11,13-15H2,1-8H3/t17-,22-,23-,26+,27+,28-,29+,30-,32+,33-,34-/m0/s1
InChIKeyOLSYKOBNGGUPBJ-JEGRWEEOSA-N
XLogP0.48
TPSA220.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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 162857432) is [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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(=O)CO)C=C1.
What is the InChIKey of [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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 OLSYKOBNGGUPBJ-JEGRWEEOSA-N. The full InChI is InChI=1S/C34H46O16/c1-16(2)11-24(39)50-29-26(45-18(4)36)28(46-19(5)37)32(7)22(48-25(40)13-35)10-9-21(14-43-8)12-23-34(42,17(3)31(41)49-23)30(47-20(6)38)27(32)33(29)15-44-33/h9-10,12,16-17,22-23,26-30,35,42H,11,13-15H2,1-8H3/t17-,22-,23-,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)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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 710.73 g/mol, XLogP of 0.48, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-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 162857432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).