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

C28H36O12 — CID 11342037

IUPAC[(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-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](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213
InChIInChI=1S/C28H36O12/c1-13-11-18(35-14(2)29)22(37-16(4)31)25(6)10-9-19(36-15(3)30)26(7,34)21(25)23(38-17(5)32)28-20(12-13)39-24(33)27(28,8)40-28/h9-10,12,18-23,34H,11H2,1-8H3/b13-12-/t18-,19-,20+,21-,22+,23-,25+,26-,27+,28+/m1/s1
InChIKeyWHOHBNAPLIHMRD-SJGVTVIUSA-N
MW564.58 g/mol
LogP1.46
Rot. Bonds4

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

[(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate (PubChem CID 11342037) has the molecular formula C28H36O12 and a molecular weight of 564.58 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
PubChem CID11342037
Molecular FormulaC28H36O12
Molecular Weight564.58 g/mol
Exact Mass564.22
IUPAC Name[(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-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](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213
InChIInChI=1S/C28H36O12/c1-13-11-18(35-14(2)29)22(37-16(4)31)25(6)10-9-19(36-15(3)30)26(7,34)21(25)23(38-17(5)32)28-20(12-13)39-24(33)27(28,8)40-28/h9-10,12,18-23,34H,11H2,1-8H3/b13-12-/t18-,19-,20+,21-,22+,23-,25+,26-,27+,28+/m1/s1
InChIKeyWHOHBNAPLIHMRD-SJGVTVIUSA-N
XLogP1.46
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 51.46
H-Bond Donors ≤ 51
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 [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-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,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
The IUPAC name of [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate (CID 11342037) is [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-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](OC(C)=O)C/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,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
The InChIKey is WHOHBNAPLIHMRD-SJGVTVIUSA-N. The full InChI is InChI=1S/C28H36O12/c1-13-11-18(35-14(2)29)22(37-16(4)31)25(6)10-9-19(36-15(3)30)26(7,34)21(25)23(38-17(5)32)28-20(12-13)39-24(33)27(28,8)40-28/h9-10,12,18-23,34H,11H2,1-8H3/b13-12-/t18-,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,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
[(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate has a molecular weight of 564.58 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,5,9-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate is sourced from PubChem (CID 11342037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).