[(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate

C25H36O8 — CID 139585088

IUPAC[(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate
SMILESCO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@]2(/C(C)=C\[C@@H](C)[C@@H]([C@@H](C)OC(C)=O)OC1=O)[C@@H]3[C@H](O)[C@@H](C)[C@H]4O
InChIInChI=1S/C25H36O8/c1-11-9-12(2)25-16(7-8-17-19(25)20(27)13(3)21(28)23(17)33-25)10-18(30-6)24(29)32-22(11)14(4)31-15(5)26/h7-9,11,13-14,16-23,27-28H,10H2,1-6H3/b12-9-/t11-,13-,14-,16-,17-,18+,19+,20-,21-,22+,23-,25+/m1/s1
InChIKeyIKCHJTKUZUTFGL-QRXFRFMNSA-N
MW464.56 g/mol
LogP1.78
Rot. Bonds3

About [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate

[(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate (PubChem CID 139585088) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate
PubChem CID139585088
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name[(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate
SMILESCO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@]2(/C(C)=C\[C@@H](C)[C@@H]([C@@H](C)OC(C)=O)OC1=O)[C@@H]3[C@H](O)[C@@H](C)[C@H]4O
InChIInChI=1S/C25H36O8/c1-11-9-12(2)25-16(7-8-17-19(25)20(27)13(3)21(28)23(17)33-25)10-18(30-6)24(29)32-22(11)14(4)31-15(5)26/h7-9,11,13-14,16-23,27-28H,10H2,1-6H3/b12-9-/t11-,13-,14-,16-,17-,18+,19+,20-,21-,22+,23-,25+/m1/s1
InChIKeyIKCHJTKUZUTFGL-QRXFRFMNSA-N
XLogP1.78
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate?
The IUPAC name of [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate (CID 139585088) is [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate?
The canonical SMILES for [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate is CO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@]2(/C(C)=C\[C@@H](C)[C@@H]([C@@H](C)OC(C)=O)OC1=O)[C@@H]3[C@H](O)[C@@H](C)[C@H]4O.
What is the InChIKey of [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate?
The InChIKey is IKCHJTKUZUTFGL-QRXFRFMNSA-N. The full InChI is InChI=1S/C25H36O8/c1-11-9-12(2)25-16(7-8-17-19(25)20(27)13(3)21(28)23(17)33-25)10-18(30-6)24(29)32-22(11)14(4)31-15(5)26/h7-9,11,13-14,16-23,27-28H,10H2,1-6H3/b12-9-/t11-,13-,14-,16-,17-,18+,19+,20-,21-,22+,23-,25+/m1/s1.
What are the key properties of [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate?
[(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate has a molecular weight of 464.56 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate is sourced from PubChem (CID 139585088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).