[2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate

C26H32O6 — CID 88760813

IUPAC[2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)C=C[C@]4(C)[C@]34OC4C[C@]12C
InChIInChI=1S/C26H32O6/c1-14-10-20-19-7-6-17-11-18(31-16(3)28)8-9-25(17,5)26(19)22(32-26)12-24(20,4)23(14)21(29)13-30-15(2)27/h6,8-9,11,14,19-20,22-23H,7,10,12-13H2,1-5H3/t14?,19-,20-,22?,23+,24-,25-,26-/m0/s1
InChIKeyOLGJYJMCXXXRKC-XCYGICQOSA-N
MW440.54 g/mol
LogP3.91
Rot. Bonds4

About [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate

[2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate (PubChem CID 88760813) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate
PubChem CID88760813
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)C=C[C@]4(C)[C@]34OC4C[C@]12C
InChIInChI=1S/C26H32O6/c1-14-10-20-19-7-6-17-11-18(31-16(3)28)8-9-25(17,5)26(19)22(32-26)12-24(20,4)23(14)21(29)13-30-15(2)27/h6,8-9,11,14,19-20,22-23H,7,10,12-13H2,1-5H3/t14?,19-,20-,22?,23+,24-,25-,26-/m0/s1
InChIKeyOLGJYJMCXXXRKC-XCYGICQOSA-N
XLogP3.91
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate
CID 88761123
(1S,2S,8S,11S,13R,14S,15S,17S)-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 71316379
[2-(16-acetyloxy-7-hydroxy-6,8,19-trimethyl-7-pentacyclo[9.8.0.01,4.06,10.014,19]nonadeca-13,15,17-trienyl)-2-oxoethyl] acetate
CID 123790074
[2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70563079
[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70518265
[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810741
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
[2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate
CID 57013025
[2-[(1R,2S,8S,10S,11R,14R,15R,17R)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035407
[2-[(1S,2S,13S,14R,15S,17R)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752656
[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035406
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 71300503

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate (CID 88760813) is [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)C=C[C@]4(C)[C@]34OC4C[C@]12C.
What is the InChIKey of [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate?
The InChIKey is OLGJYJMCXXXRKC-XCYGICQOSA-N. The full InChI is InChI=1S/C26H32O6/c1-14-10-20-19-7-6-17-11-18(31-16(3)28)8-9-25(17,5)26(19)22(32-26)12-24(20,4)23(14)21(29)13-30-15(2)27/h6,8-9,11,14,19-20,22-23H,7,10,12-13H2,1-5H3/t14?,19-,20-,22?,23+,24-,25-,26-/m0/s1.
What are the key properties of [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate?
[2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate has a molecular weight of 440.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 88760813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).