[(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

C28H40O11 — CID 162885077

IUPAC[(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
SMILESCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@H](O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C28H40O11/c1-8-9-21(31)37-19-13-18(36-16(4)30)25(5)17(35-15(3)29)11-10-14(2)12-20-28(23(32)22(25)26(19,6)34)27(7,39-28)24(33)38-20/h12,17-20,22-23,32,34H,8-11,13H2,1-7H3/b14-12-/t17-,18+,19-,20+,22-,23-,25+,26+,27+,28+/m1/s1
InChIKeyXRAQIRFEYCGELS-AAINSLGOSA-N
MW552.62 g/mol
LogP1.89
Rot. Bonds5

About [(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

[(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 (PubChem CID 162885077) has the molecular formula C28H40O11 and a molecular weight of 552.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162885077
Molecular FormulaC28H40O11
Molecular Weight552.62 g/mol
Exact Mass552.26
IUPAC Name[(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
SMILESCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@H](O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C28H40O11/c1-8-9-21(31)37-19-13-18(36-16(4)30)25(5)17(35-15(3)29)11-10-14(2)12-20-28(23(32)22(25)26(19,6)34)27(7,39-28)24(33)38-20/h12,17-20,22-23,32,34H,8-11,13H2,1-7H3/b14-12-/t17-,18+,19-,20+,22-,23-,25+,26+,27+,28+/m1/s1
InChIKeyXRAQIRFEYCGELS-AAINSLGOSA-N
XLogP1.89
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 51.89
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,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 with MolForge

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Related Compounds

[(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
(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
[(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
[(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
(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,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,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,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,3S,4R,5S,7S,8S,9S,12Z,14S,17S)-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 20704696
[(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,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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@H](O)[C@H]2[C@@]1(C)O.
What is the InChIKey of [(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?
The InChIKey is XRAQIRFEYCGELS-AAINSLGOSA-N. The full InChI is InChI=1S/C28H40O11/c1-8-9-21(31)37-19-13-18(36-16(4)30)25(5)17(35-15(3)29)11-10-14(2)12-20-28(23(32)22(25)26(19,6)34)27(7,39-28)24(33)38-20/h12,17-20,22-23,32,34H,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 [(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?
[(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 has a molecular weight of 552.62 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162885077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).