[(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate

C28H35ClO13 — CID 171120726

IUPAC[(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate
SMILESCC(=O)OC1C2[C@@](C)([C@@H](OC(C)=O)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@H](C)C13O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O)[C@]21CO1
InChIInChI=1S/C28H35ClO13/c1-12-25(35)42-19-9-17(10-29)7-8-18(38-13(2)30)26(6)21(24(28(12,19)36)41-16(5)33)27(11-37-27)22(34)20(39-14(3)31)23(26)40-15(4)32/h7-9,12,18-24,34,36H,10-11H2,1-6H3/b8-7-,17-9+/t12-,18-,19-,20-,21?,22+,23-,24?,26+,27-,28?/m0/s1
InChIKeyXBUVHXPEZZSOOX-VDQUSKMISA-N
MW615.03 g/mol
LogP0.51
Rot. Bonds5

About [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate

[(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate (PubChem CID 171120726) has the molecular formula C28H35ClO13 and a molecular weight of 615.03 g/mol. Its IUPAC name is [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate
PubChem CID171120726
Molecular FormulaC28H35ClO13
Molecular Weight615.03 g/mol
Exact Mass614.18
IUPAC Name[(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate
SMILESCC(=O)OC1C2[C@@](C)([C@@H](OC(C)=O)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@H](C)C13O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O)[C@]21CO1
InChIInChI=1S/C28H35ClO13/c1-12-25(35)42-19-9-17(10-29)7-8-18(38-13(2)30)26(6)21(24(28(12,19)36)41-16(5)33)27(11-37-27)22(34)20(39-14(3)31)23(26)40-15(4)32/h7-9,12,18-24,34,36H,10-11H2,1-6H3/b8-7-,17-9+/t12-,18-,19-,20-,21?,22+,23-,24?,26+,27-,28?/m0/s1
InChIKeyXBUVHXPEZZSOOX-VDQUSKMISA-N
XLogP0.51
TPSA184.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.03
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate?
The IUPAC name of [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate (CID 171120726) is [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate.
What is the SMILES notation for [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate?
The canonical SMILES for [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate is CC(=O)OC1C2[C@@](C)([C@@H](OC(C)=O)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@H](C)C13O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O)[C@]21CO1.
What is the InChIKey of [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate?
The InChIKey is XBUVHXPEZZSOOX-VDQUSKMISA-N. The full InChI is InChI=1S/C28H35ClO13/c1-12-25(35)42-19-9-17(10-29)7-8-18(38-13(2)30)26(6)21(24(28(12,19)36)41-16(5)33)27(11-37-27)22(34)20(39-14(3)31)23(26)40-15(4)32/h7-9,12,18-24,34,36H,10-11H2,1-6H3/b8-7-,17-9+/t12-,18-,19-,20-,21?,22+,23-,24?,26+,27-,28?/m0/s1.
What are the key properties of [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate?
[(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate has a molecular weight of 615.03 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate is sourced from PubChem (CID 171120726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).