[(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate

C28H38O13 — CID 44584464

IUPAC[(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@H](O)[C@H](OC(C)=O)[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/C28H38O13/c1-11-9-17(36-13(3)29)22(37-14(4)30)26(7)19(12(2)20(33)21(34)24(26)39-16(6)32)23(38-15(5)31)28-18(10-11)40-25(35)27(28,8)41-28/h10,12,17-24,33-34H,9H2,1-8H3/b11-10-/t12-,17-,18+,19-,20-,21-,22+,23-,24+,26+,27+,28+/m1/s1
InChIKeyHFHZNPVUUCLYRO-FAOYVRFFSA-N
MW582.60 g/mol
LogP0.51
Rot. Bonds4

About [(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate

[(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate (PubChem CID 44584464) has the molecular formula C28H38O13 and a molecular weight of 582.60 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate
PubChem CID44584464
Molecular FormulaC28H38O13
Molecular Weight582.60 g/mol
Exact Mass582.23
IUPAC Name[(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@H](O)[C@H](OC(C)=O)[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/C28H38O13/c1-11-9-17(36-13(3)29)22(37-14(4)30)26(7)19(12(2)20(33)21(34)24(26)39-16(6)32)23(38-15(5)31)28-18(10-11)40-25(35)27(28,8)41-28/h10,12,17-24,33-34H,9H2,1-8H3/b11-10-/t12-,17-,18+,19-,20-,21-,22+,23-,24+,26+,27+,28+/m1/s1
InChIKeyHFHZNPVUUCLYRO-FAOYVRFFSA-N
XLogP0.51
TPSA184.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 50.51
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,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate (CID 44584464) is [(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate is CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@H](O)[C@H](OC(C)=O)[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,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate?
The InChIKey is HFHZNPVUUCLYRO-FAOYVRFFSA-N. The full InChI is InChI=1S/C28H38O13/c1-11-9-17(36-13(3)29)22(37-14(4)30)26(7)19(12(2)20(33)21(34)24(26)39-16(6)32)23(38-15(5)31)28-18(10-11)40-25(35)27(28,8)41-28/h10,12,17-24,33-34H,9H2,1-8H3/b11-10-/t12-,17-,18+,19-,20-,21-,22+,23-,24+,26+,27+,28+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate?
[(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate has a molecular weight of 582.60 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5R,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-5,6-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] acetate is sourced from PubChem (CID 44584464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).