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

C28H36O11 — CID 11671176

IUPAC[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C28H36O11/c1-13-11-19(34-15(3)29)23(36-17(5)31)26(7)20(35-16(4)30)10-9-14(2)22(26)24(37-18(6)32)28-21(12-13)38-25(33)27(28,8)39-28/h9,12,19-24H,10-11H2,1-8H3/b13-12-/t19-,20-,21-,22+,23-,24-,26-,27-,28-/m0/s1
InChIKeyZWAKJZFEDLSNFY-LCLRRLDDSA-N
MW548.59 g/mol
LogP2.49
Rot. Bonds4

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

[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate (PubChem CID 11671176) has the molecular formula C28H36O11 and a molecular weight of 548.59 g/mol. Its IUPAC name is [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
PubChem CID11671176
Molecular FormulaC28H36O11
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C28H36O11/c1-13-11-19(34-15(3)29)23(36-17(5)31)26(7)20(35-16(4)30)10-9-14(2)22(26)24(37-18(6)32)28-21(12-13)38-25(33)27(28,8)39-28/h9,12,19-24H,10-11H2,1-8H3/b13-12-/t19-,20-,21-,22+,23-,24-,26-,27-,28-/m0/s1
InChIKeyZWAKJZFEDLSNFY-LCLRRLDDSA-N
XLogP2.49
TPSA144.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate?
The IUPAC name of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate (CID 11671176) is [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate?
The canonical SMILES for [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate is CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate?
The InChIKey is ZWAKJZFEDLSNFY-LCLRRLDDSA-N. The full InChI is InChI=1S/C28H36O11/c1-13-11-19(34-15(3)29)23(36-17(5)31)26(7)20(35-16(4)30)10-9-14(2)22(26)24(37-18(6)32)28-21(12-13)38-25(33)27(28,8)39-28/h9,12,19-24H,10-11H2,1-8H3/b13-12-/t19-,20-,21-,22+,23-,24-,26-,27-,28-/m0/s1.
What are the key properties of [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate?
[(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate has a molecular weight of 548.59 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate is sourced from PubChem (CID 11671176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).