[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate

C28H36O13 — CID 11753508

IUPAC[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213
InChIInChI=1S/C28H36O13/c1-12-11-18-28(27(8,41-28)24(34)40-18)23(39-16(5)32)21-25(6,10-9-17(26(21,7)35)36-13(2)29)22(38-15(4)31)19(33)20(12)37-14(3)30/h9-11,17-23,33,35H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22+,23-,25+,26-,27+,28+/m1/s1
InChIKeyBQNITDJJNQEYHP-FEMRSGJTSA-N
MW580.58 g/mol
LogP0.43
Rot. Bonds4

About [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate

[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate (PubChem CID 11753508) has the molecular formula C28H36O13 and a molecular weight of 580.58 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
PubChem CID11753508
Molecular FormulaC28H36O13
Molecular Weight580.58 g/mol
Exact Mass580.22
IUPAC Name[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213
InChIInChI=1S/C28H36O13/c1-12-11-18-28(27(8,41-28)24(34)40-18)23(39-16(5)32)21-25(6,10-9-17(26(21,7)35)36-13(2)29)22(38-15(4)31)19(33)20(12)37-14(3)30/h9-11,17-23,33,35H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22+,23-,25+,26-,27+,28+/m1/s1
InChIKeyBQNITDJJNQEYHP-FEMRSGJTSA-N
XLogP0.43
TPSA184.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 50.43
H-Bond Donors ≤ 52
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,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
The IUPAC name of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate (CID 11753508) is [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate is CC(=O)O[C@@H]1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213.
What is the InChIKey of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
The InChIKey is BQNITDJJNQEYHP-FEMRSGJTSA-N. The full InChI is InChI=1S/C28H36O13/c1-12-11-18-28(27(8,41-28)24(34)40-18)23(39-16(5)32)21-25(6,10-9-17(26(21,7)35)36-13(2)29)22(38-15(4)31)19(33)20(12)37-14(3)30/h9-11,17-23,33,35H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22+,23-,25+,26-,27+,28+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate has a molecular weight of 580.58 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate is sourced from PubChem (CID 11753508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).