[(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

C32H44O13 — CID 162899881

IUPAC[(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
SMILESCCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C32H44O13/c1-10-11-25(37)43-22-12-15(2)13-24-32(31(9,45-32)29(38)44-24)28(42-20(7)36)26-16(3)21(39-17(4)33)14-23(40-18(5)34)30(26,8)27(22)41-19(6)35/h13,16,21-24,26-28H,10-12,14H2,1-9H3/b15-13-/t16-,21-,22-,23-,24-,26+,27+,28-,30-,31-,32-/m0/s1
InChIKeyPXMVCLJNHYLOIG-CKWOKQALSA-N
MW636.69 g/mol
LogP2.89
Rot. Bonds7

About [(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

[(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 (PubChem CID 162899881) has the molecular formula C32H44O13 and a molecular weight of 636.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162899881
Molecular FormulaC32H44O13
Molecular Weight636.69 g/mol
Exact Mass636.28
IUPAC Name[(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
SMILESCCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C32H44O13/c1-10-11-25(37)43-22-12-15(2)13-24-32(31(9,45-32)29(38)44-24)28(42-20(7)36)26-16(3)21(39-17(4)33)14-23(40-18(5)34)30(26,8)27(22)41-19(6)35/h13,16,21-24,26-28H,10-12,14H2,1-9H3/b15-13-/t16-,21-,22-,23-,24-,26+,27+,28-,30-,31-,32-/m0/s1
InChIKeyPXMVCLJNHYLOIG-CKWOKQALSA-N
XLogP2.89
TPSA170.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.69
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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,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 with MolForge

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Related Compounds

[(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
[(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate
CID 163085501
[(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
(2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
CID 73003066
[(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,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
[(1R,2S,3R,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-butanoyloxy-2,4,7,8,9,12,17-heptamethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] pentanoate
CID 157384020
[(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
[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 22829113
[(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,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate
CID 162852069

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is PXMVCLJNHYLOIG-CKWOKQALSA-N. The full InChI is InChI=1S/C32H44O13/c1-10-11-25(37)43-22-12-15(2)13-24-32(31(9,45-32)29(38)44-24)28(42-20(7)36)26-16(3)21(39-17(4)33)14-23(40-18(5)34)30(26,8)27(22)41-19(6)35/h13,16,21-24,26-28H,10-12,14H2,1-9H3/b15-13-/t16-,21-,22-,23-,24-,26+,27+,28-,30-,31-,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 636.69 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162899881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).