[(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate

C28H34O7 — CID 101092881

IUPAC[(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H]2CC(=O)C(C)=C(C)O[C@]23C(C)=C[C@H]2O[C@H]4CC(=O)C=C(C)[C@@H]5CC[C@@]13[C@H]2[C@@]45C
InChIInChI=1S/C28H34O7/c1-13-9-18(30)11-22-26(6)19(13)7-8-27-24(26)21(33-22)10-14(2)28(27)23(34-25(27)32-17(5)29)12-20(31)15(3)16(4)35-28/h9-10,19,21-25H,7-8,11-12H2,1-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28+/m0/s1
InChIKeyMPBWVNYITUYHFY-RXHQKVGYSA-N
MW482.57 g/mol
LogP3.96
Rot. Bonds1

About [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate

[(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate (PubChem CID 101092881) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate
PubChem CID101092881
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name[(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H]2CC(=O)C(C)=C(C)O[C@]23C(C)=C[C@H]2O[C@H]4CC(=O)C=C(C)[C@@H]5CC[C@@]13[C@H]2[C@@]45C
InChIInChI=1S/C28H34O7/c1-13-9-18(30)11-22-26(6)19(13)7-8-27-24(26)21(33-22)10-14(2)28(27)23(34-25(27)32-17(5)29)12-20(31)15(3)16(4)35-28/h9-10,19,21-25H,7-8,11-12H2,1-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28+/m0/s1
InChIKeyMPBWVNYITUYHFY-RXHQKVGYSA-N
XLogP3.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-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 [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate?
The IUPAC name of [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate (CID 101092881) is [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate.
What is the SMILES notation for [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate?
The canonical SMILES for [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate is CC(=O)O[C@@H]1O[C@@H]2CC(=O)C(C)=C(C)O[C@]23C(C)=C[C@H]2O[C@H]4CC(=O)C=C(C)[C@@H]5CC[C@@]13[C@H]2[C@@]45C.
What is the InChIKey of [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate?
The InChIKey is MPBWVNYITUYHFY-RXHQKVGYSA-N. The full InChI is InChI=1S/C28H34O7/c1-13-9-18(30)11-22-26(6)19(13)7-8-27-24(26)21(33-22)10-14(2)28(27)23(34-25(27)32-17(5)29)12-20(31)15(3)16(4)35-28/h9-10,19,21-25H,7-8,11-12H2,1-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28+/m0/s1.
What are the key properties of [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate?
[(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate has a molecular weight of 482.57 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate is sourced from PubChem (CID 101092881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).