[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate

C28H34O13 — CID 44566772

IUPAC[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O
InChIInChI=1S/C28H34O13/c1-13-22(34)39-20-9-18(11-29)7-8-26(40-16(4)32)24(6)21(38-15(3)31)19(37-14(2)30)10-25(12-36-25)23(24)28(26,27(13,20)35)41-17(5)33/h7-9,13,19-21,23,29,35H,10-12H2,1-6H3/b8-7-,18-9+/t13-,19-,20-,21-,23+,24-,25-,26+,27-,28-/m0/s1
InChIKeyYRMJQCIKPXQIAS-DZNUMQOISA-N
MW578.57 g/mol
LogP0.04
Rot. Bonds5

About [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate

[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate (PubChem CID 44566772) has the molecular formula C28H34O13 and a molecular weight of 578.57 g/mol. Its IUPAC name is [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate
PubChem CID44566772
Molecular FormulaC28H34O13
Molecular Weight578.57 g/mol
Exact Mass578.20
IUPAC Name[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O
InChIInChI=1S/C28H34O13/c1-13-22(34)39-20-9-18(11-29)7-8-26(40-16(4)32)24(6)21(38-15(3)31)19(37-14(2)30)10-25(12-36-25)23(24)28(26,27(13,20)35)41-17(5)33/h7-9,13,19-21,23,29,35H,10-12H2,1-6H3/b8-7-,18-9+/t13-,19-,20-,21-,23+,24-,25-,26+,27-,28-/m0/s1
InChIKeyYRMJQCIKPXQIAS-DZNUMQOISA-N
XLogP0.04
TPSA184.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate?
The IUPAC name of [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate (CID 44566772) is [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate?
The canonical SMILES for [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate is CC(=O)O[C@H]1C[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O.
What is the InChIKey of [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate?
The InChIKey is YRMJQCIKPXQIAS-DZNUMQOISA-N. The full InChI is InChI=1S/C28H34O13/c1-13-22(34)39-20-9-18(11-29)7-8-26(40-16(4)32)24(6)21(38-15(3)31)19(37-14(2)30)10-25(12-36-25)23(24)28(26,27(13,20)35)41-17(5)33/h7-9,13,19-21,23,29,35H,10-12H2,1-6H3/b8-7-,18-9+/t13-,19-,20-,21-,23+,24-,25-,26+,27-,28-/m0/s1.
What are the key properties of [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate?
[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate has a molecular weight of 578.57 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14S,16R,17R)-1,11,13-triacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate is sourced from PubChem (CID 44566772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).