[(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

C27H36O11 — CID 177430053

IUPAC[(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
SMILESCCC(=O)O[C@H]1CC(OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C27H36O11/c1-8-20(30)35-16-10-15(33-13(3)28)12(2)9-19-27(26(7,38-27)23(32)36-19)22(31)21-24(16,5)17(34-14(4)29)11-18-25(21,6)37-18/h9,15-19,21-22,31H,8,10-11H2,1-7H3/b12-9-/t15?,16-,17-,18-,19-,21+,22-,24-,25-,26-,27-/m0/s1
InChIKeyOCBHQKBORKWGNR-BYHQQMSPSA-N
MW536.57 g/mol
LogP1.52
Rot. Bonds4

About [(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

[(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 (PubChem CID 177430053) has the molecular formula C27H36O11 and a molecular weight of 536.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177430053
Molecular FormulaC27H36O11
Molecular Weight536.57 g/mol
Exact Mass536.23
IUPAC Name[(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
SMILESCCC(=O)O[C@H]1CC(OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C27H36O11/c1-8-20(30)35-16-10-15(33-13(3)28)12(2)9-19-27(26(7,38-27)23(32)36-19)22(31)21-24(16,5)17(34-14(4)29)11-18-25(21,6)37-18/h9,15-19,21-22,31H,8,10-11H2,1-7H3/b12-9-/t15?,16-,17-,18-,19-,21+,22-,24-,25-,26-,27-/m0/s1
InChIKeyOCBHQKBORKWGNR-BYHQQMSPSA-N
XLogP1.52
TPSA150.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 51.52
H-Bond Donors ≤ 51
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 [(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 with MolForge

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Related Compounds

[(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,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
(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,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
[(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
[(1R,2R,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] propanoate
CID 163041568
[(1R,2R,3S,4R,5R,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2,4-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 162885077
(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,2R,3S,4R,5R,7S,8S,9S,12Z,14S,17R)-7,9-diacetyloxy-2,4-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 10674261
[(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
[(1R,2S,3S,4R,5R,7S,8S,9S,12Z,14S,17R)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] hexanoate
CID 163115874
(7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate
CID 163115873

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@H]1CC(OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(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?
The InChIKey is OCBHQKBORKWGNR-BYHQQMSPSA-N. The full InChI is InChI=1S/C27H36O11/c1-8-20(30)35-16-10-15(33-13(3)28)12(2)9-19-27(26(7,38-27)23(32)36-19)22(31)21-24(16,5)17(34-14(4)29)11-18-25(21,6)37-18/h9,15-19,21-22,31H,8,10-11H2,1-7H3/b12-9-/t15?,16-,17-,18-,19-,21+,22-,24-,25-,26-,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 536.57 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177430053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).