[(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

C28H38O10 — CID 177479728

IUPAC[(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
SMILESCCCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23C(OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C28H38O10/c1-8-9-21(31)35-17-11-10-14(2)12-20-28(27(7,38-28)24(32)36-20)23(34-16(4)30)22-25(17,5)18(33-15(3)29)13-19-26(22,6)37-19/h12,17-20,22-23H,8-11,13H2,1-7H3/b14-12-/t17-,18+,19-,20+,22-,23?,25+,26-,27+,28+/m1/s1
InChIKeyQHJDREAZAZLIQC-LKNVKNLWSA-N
MW534.60 g/mol
LogP2.94
Rot. Bonds5

About [(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

[(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 (PubChem CID 177479728) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177479728
Molecular FormulaC28H38O10
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Name[(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
SMILESCCCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23C(OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C28H38O10/c1-8-9-21(31)35-17-11-10-14(2)12-20-28(27(7,38-28)24(32)36-20)23(34-16(4)30)22-25(17,5)18(33-15(3)29)13-19-26(22,6)37-19/h12,17-20,22-23H,8-11,13H2,1-7H3/b14-12-/t17-,18+,19-,20+,22-,23?,25+,26-,27+,28+/m1/s1
InChIKeyQHJDREAZAZLIQC-LKNVKNLWSA-N
XLogP2.94
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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,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 with MolForge

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Related Compounds

[(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
[(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
[(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
(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,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
[(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,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate
CID 44584463
[(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,8R,9S,10S,12Z,14S,17R)-2,5,7,9-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] butanoate
CID 162899881
[(1S,2R,3S,4R,5S,7S,8R,9S,10S,12Z,14S,17R)-2,7,9-triacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] butanoate
CID 10817289
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23C(OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(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?
The InChIKey is QHJDREAZAZLIQC-LKNVKNLWSA-N. The full InChI is InChI=1S/C28H38O10/c1-8-9-21(31)35-17-11-10-14(2)12-20-28(27(7,38-28)24(32)36-20)23(34-16(4)30)22-25(17,5)18(33-15(3)29)13-19-26(22,6)37-19/h12,17-20,22-23H,8-11,13H2,1-7H3/b14-12-/t17-,18+,19-,20+,22-,23?,25+,26-,27+,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 534.60 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177479728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).