[(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

C28H36O12 — CID 44575448

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C28H36O12/c1-12-9-21-28(27(8,40-28)24(33)38-21)23(37-16(5)32)22-25(6,18(35-14(3)30)10-17(12)34-13(2)29)19(36-15(4)31)11-20-26(22,7)39-20/h9,17-23H,10-11H2,1-8H3/b12-9-/t17-,18+,19+,20+,21+,22-,23+,25-,26+,27+,28-/m1/s1
InChIKeyIGYXPCPKEMOALW-GOSBYPIYSA-N
MW564.58 g/mol
LogP1.70
Rot. Bonds4

About [(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

[(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 (PubChem CID 44575448) has the molecular formula C28H36O12 and a molecular weight of 564.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44575448
Molecular FormulaC28H36O12
Molecular Weight564.58 g/mol
Exact Mass564.22
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C28H36O12/c1-12-9-21-28(27(8,40-28)24(33)38-21)23(37-16(5)32)22-25(6,18(35-14(3)30)10-17(12)34-13(2)29)19(36-15(4)31)11-20-26(22,7)39-20/h9,17-23H,10-11H2,1-8H3/b12-9-/t17-,18+,19+,20+,21+,22-,23+,25-,26+,27+,28-/m1/s1
InChIKeyIGYXPCPKEMOALW-GOSBYPIYSA-N
XLogP1.70
TPSA156.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [(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 with MolForge

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Related Compounds

[(1S,2S,3R,5R,8S,9Z,13S,14R,15S,17S,19R)-11,15-diacetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate
CID 177430053
[(1S,3S,5R,8S,9Z,13R,14S,15S,17R,19S)-2,15-diacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] butanoate
CID 177479728
[(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
[(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
(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
(2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate
CID 162867874
[(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
CID 162860839
[(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,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate
CID 162933792
[(1S,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17S)-2,9-diacetyloxy-5,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 46830146
[(1S,2S,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-2,5,7-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
CID 162873885
[(1S,2S,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-2,10-diacetyloxy-5,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 162922486

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(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?
The InChIKey is IGYXPCPKEMOALW-GOSBYPIYSA-N. The full InChI is InChI=1S/C28H36O12/c1-12-9-21-28(27(8,40-28)24(33)38-21)23(37-16(5)32)22-25(6,18(35-14(3)30)10-17(12)34-13(2)29)19(36-15(4)31)11-20-26(22,7)39-20/h9,17-23H,10-11H2,1-8H3/b12-9-/t17-,18+,19+,20+,21+,22-,23+,25-,26+,27+,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 564.58 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44575448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).