[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate

C26H34O11 — CID 162864361

IUPAC[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(C)C=C[C@H](O)[C@@](C)(O)[C@H]2[C@@H](OC(C)=O)[C@@]23O[C@]2(C)C(=O)O[C@@H]3/C=C\1C
InChIInChI=1S/C26H34O11/c1-12-10-19-26(25(7,37-26)22(31)36-19)21(35-15(4)29)20-23(5,9-8-17(30)24(20,6)32)18(34-14(3)28)11-16(12)33-13(2)27/h8-10,16-21,30,32H,11H2,1-7H3/b12-10-/t16-,17-,18+,19+,20-,21+,23-,24+,25+,26+/m0/s1
InChIKeyPTFYRZVGQCRFOB-FNJZDQMASA-N
MW522.55 g/mol
LogP0.89
Rot. Bonds3

About [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate

[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate (PubChem CID 162864361) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate
PubChem CID162864361
Molecular FormulaC26H34O11
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(C)C=C[C@H](O)[C@@](C)(O)[C@H]2[C@@H](OC(C)=O)[C@@]23O[C@]2(C)C(=O)O[C@@H]3/C=C\1C
InChIInChI=1S/C26H34O11/c1-12-10-19-26(25(7,37-26)22(31)36-19)21(35-15(4)29)20-23(5,9-8-17(30)24(20,6)32)18(34-14(3)28)11-16(12)33-13(2)27/h8-10,16-21,30,32H,11H2,1-7H3/b12-10-/t16-,17-,18+,19+,20-,21+,23-,24+,25+,26+/m0/s1
InChIKeyPTFYRZVGQCRFOB-FNJZDQMASA-N
XLogP0.89
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate with MolForge

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Related Compounds

[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 163191648
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
CID 177388714
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 177414022
[(1S,2S,3S,4S,5R,8R,9S,11R,17R)-2,9-diacetyloxy-4,5-dihydroxy-12-(hydroxymethyl)-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
CID 163194895
(5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate
CID 163113099
[(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,13,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate
CID 44575448
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
CID 177469930
[(1S,2R,3R,4R,5R,7R,8S,9R,11S,12E,14R,17S)-7,9-diacetyloxy-2,4,5-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] acetate
CID 177452965
(2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate
CID 73086243
(2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate
CID 74323417
[(1S,2S,3S,4R,5R,8S,9R,10S,11S,12Z,14S,17R)-2,5-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 11421689
(2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate
CID 163103327

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate?
The IUPAC name of [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate (CID 162864361) is [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate?
The canonical SMILES for [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate is CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(C)C=C[C@H](O)[C@@](C)(O)[C@H]2[C@@H](OC(C)=O)[C@@]23O[C@]2(C)C(=O)O[C@@H]3/C=C\1C.
What is the InChIKey of [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate?
The InChIKey is PTFYRZVGQCRFOB-FNJZDQMASA-N. The full InChI is InChI=1S/C26H34O11/c1-12-10-19-26(25(7,37-26)22(31)36-19)21(35-15(4)29)20-23(5,9-8-17(30)24(20,6)32)18(34-14(3)28)11-16(12)33-13(2)27/h8-10,16-21,30,32H,11H2,1-7H3/b12-10-/t16-,17-,18+,19+,20-,21+,23-,24+,25+,26+/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate?
[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate has a molecular weight of 522.55 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate is sourced from PubChem (CID 162864361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).