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

C28H38O12 — CID 163115157

IUPAC[(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
SMILESCC(=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](OC(C)=O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C28H38O12/c1-13-9-10-18(35-14(2)29)25(6)19(36-15(3)30)12-20(37-16(4)31)26(7,34)22(25)23(38-17(5)32)28-21(11-13)39-24(33)27(28,8)40-28/h11,18-23,34H,9-10,12H2,1-8H3/b13-11-/t18-,19-,20-,21-,22+,23-,25-,26-,27-,28-/m0/s1
InChIKeyXANJFGSQYRKTDG-UTZFSUJSSA-N
MW566.60 g/mol
LogP1.68
Rot. Bonds4

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

[(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate (PubChem CID 163115157) has the molecular formula C28H38O12 and a molecular weight of 566.60 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
PubChem CID163115157
Molecular FormulaC28H38O12
Molecular Weight566.60 g/mol
Exact Mass566.24
IUPAC Name[(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
SMILESCC(=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](OC(C)=O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C28H38O12/c1-13-9-10-18(35-14(2)29)25(6)19(36-15(3)30)12-20(37-16(4)31)26(7,34)22(25)23(38-17(5)32)28-21(11-13)39-24(33)27(28,8)40-28/h11,18-23,34H,9-10,12H2,1-8H3/b13-11-/t18-,19-,20-,21-,22+,23-,25-,26-,27-,28-/m0/s1
InChIKeyXANJFGSQYRKTDG-UTZFSUJSSA-N
XLogP1.68
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 51.68
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,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate?
The IUPAC name of [(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate (CID 163115157) is [(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate is CC(=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](OC(C)=O)[C@H]2[C@@]1(C)O.
What is the InChIKey of [(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate?
The InChIKey is XANJFGSQYRKTDG-UTZFSUJSSA-N. The full InChI is InChI=1S/C28H38O12/c1-13-9-10-18(35-14(2)29)25(6)19(36-15(3)30)12-20(37-16(4)31)26(7,34)22(25)23(38-17(5)32)28-21(11-13)39-24(33)27(28,8)40-28/h11,18-23,34H,9-10,12H2,1-8H3/b13-11-/t18-,19-,20-,21-,22+,23-,25-,26-,27-,28-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate?
[(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate has a molecular weight of 566.60 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,7S,8S,9S,12Z,14S,17R)-2,5,7-triacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate is sourced from PubChem (CID 163115157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).