[(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate

C25H28O11 — CID 15689667

IUPAC[(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)C(C(C)=O)=C2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C25H28O11/c1-11(9-26)21(29)33-16-8-25(5)15(17(12(2)27)23(31)36-25)6-7-24(4)20(35-24)19-18(16)14(22(30)34-19)10-32-13(3)28/h16,19-20,26H,1,6-10H2,2-5H3/t16-,19-,20+,24+,25+/m0/s1
InChIKeyNKMOZRNDIOCVKC-GYSUMVJTSA-N
MW504.49 g/mol
LogP0.77
Rot. Bonds6

About [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate

[(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 15689667) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID15689667
Molecular FormulaC25H28O11
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Name[(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)C(C(C)=O)=C2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C25H28O11/c1-11(9-26)21(29)33-16-8-25(5)15(17(12(2)27)23(31)36-25)6-7-24(4)20(35-24)19-18(16)14(22(30)34-19)10-32-13(3)28/h16,19-20,26H,1,6-10H2,2-5H3/t16-,19-,20+,24+,25+/m0/s1
InChIKeyNKMOZRNDIOCVKC-GYSUMVJTSA-N
XLogP0.77
TPSA155.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate 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,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate (CID 15689667) is [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)C(C(C)=O)=C2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is NKMOZRNDIOCVKC-GYSUMVJTSA-N. The full InChI is InChI=1S/C25H28O11/c1-11(9-26)21(29)33-16-8-25(5)15(17(12(2)27)23(31)36-25)6-7-24(4)20(35-24)19-18(16)14(22(30)34-19)10-32-13(3)28/h16,19-20,26H,1,6-10H2,2-5H3/t16-,19-,20+,24+,25+/m0/s1.
What are the key properties of [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate?
[(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 504.49 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,11R,13S)-8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 15689667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).