[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate

C38H52O16 — CID 163185117

About [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate

[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate (PubChem CID 163185117) has the molecular formula C38H52O16 and a molecular weight of 764.82 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
• PubChem CID: 163185117
• Molecular Formula: C38H52O16
• Molecular Weight: 764.82 g/mol
• Exact Mass: 764.33
• IUPAC Name: [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
• SMILES: CC(=O)OCC1=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(=O)CC(C)C)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C=C1
• InChI: InChI=1S/C38H52O16/c1-18(2)13-28(43)53-30-32(50-23(8)41)36(10)26(49-22(7)40)12-11-25(16-47-21(6)39)15-27-38(46,20(5)35(45)52-27)34(51-24(9)42)31(36)37(17-48-37)33(30)54-29(44)14-19(3)4/h11-12,15,18-20,26-27,30-34,46H,13-14,16-17H2,1-10H3/t20-,26-,27-,30+,31+,32-,33+,34-,36+,37-,38-/m0/s1
• InChIKey: DAZQVNSICLLOSD-CNTORVHYSA-N
• XLogP: 2.45
• TPSA: 216.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.82
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate?

The IUPAC name of [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate (CID 163185117) is [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate.

What is the SMILES notation for [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate?

The canonical SMILES for [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate is CC(=O)OCC1=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(=O)CC(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,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate?

The InChIKey is DAZQVNSICLLOSD-CNTORVHYSA-N. The full InChI is InChI=1S/C38H52O16/c1-18(2)13-28(43)53-30-32(50-23(8)41)36(10)26(49-22(7)40)12-11-25(16-47-21(6)39)15-27-38(46,20(5)35(45)52-27)34(51-24(9)42)31(36)37(17-48-37)33(30)54-29(44)14-19(3)4/h11-12,15,18-20,26-27,30-34,46H,13-14,16-17H2,1-10H3/t20-,26-,27-,30+,31+,32-,33+,34-,36+,37-,38-/m0/s1.

What are the key properties of [(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate?

[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate has a molecular weight of 764.82 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 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)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate is sourced from PubChem (CID 163185117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).