[(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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

C26H36O12 — CID 25194743

IUPAC[(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@](C)(O)[C@@H](O)C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C26H36O12/c1-11-8-19-26(25(7,38-26)22(32)37-19)21(31)20-23(5,17(35-13(3)28)9-15(11)34-12(2)27)18(36-14(4)29)10-16(30)24(20,6)33/h8,15-21,30-31,33H,9-10H2,1-7H3/b11-8-/t15-,16+,17+,18+,19+,20-,21+,23+,24-,25+,26+/m1/s1
InChIKeyFVRBJFJBALEKEF-NPKXKMSXSA-N
MW540.56 g/mol
LogP0.08
Rot. Bonds3

About [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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

[(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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 (PubChem CID 25194743) has the molecular formula C26H36O12 and a molecular weight of 540.56 g/mol. Its IUPAC name is [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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.

Molecular Properties

Compound Name[(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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
PubChem CID25194743
Molecular FormulaC26H36O12
Molecular Weight540.56 g/mol
Exact Mass540.22
IUPAC Name[(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@](C)(O)[C@@H](O)C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C26H36O12/c1-11-8-19-26(25(7,38-26)22(32)37-19)21(31)20-23(5,17(35-13(3)28)9-15(11)34-12(2)27)18(36-14(4)29)10-16(30)24(20,6)33/h8,15-21,30-31,33H,9-10H2,1-7H3/b11-8-/t15-,16+,17+,18+,19+,20-,21+,23+,24-,25+,26+/m1/s1
InChIKeyFVRBJFJBALEKEF-NPKXKMSXSA-N
XLogP0.08
TPSA178.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 50.08
H-Bond Donors ≤ 53
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 [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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?
The IUPAC name of [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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 25194743) is [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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.
What is the SMILES notation for [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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?
The canonical SMILES for [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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 is CC(=O)O[C@H]1C[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@](C)(O)[C@@H](O)C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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?
The InChIKey is FVRBJFJBALEKEF-NPKXKMSXSA-N. The full InChI is InChI=1S/C26H36O12/c1-11-8-19-26(25(7,38-26)22(32)37-19)21(31)20-23(5,17(35-13(3)28)9-15(11)34-12(2)27)18(36-14(4)29)10-16(30)24(20,6)33/h8,15-21,30-31,33H,9-10H2,1-7H3/b11-8-/t15-,16+,17+,18+,19+,20-,21+,23+,24-,25+,26+/m1/s1.
What are the key properties of [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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?
[(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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 has a molecular weight of 540.56 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,5S,7S,8R,9S,11R,12Z,14S,17R)-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 is sourced from PubChem (CID 25194743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).