[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

C28H36O6 — CID 123790074

IUPAC[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
SMILESCC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4C=C(OC(C)=O)C=CC4(C)C34CCC4CC21C
InChIInChI=1S/C28H36O6/c1-16-12-23-22-7-6-19-13-21(34-18(3)30)9-10-25(19,4)27(22)11-8-20(27)14-26(23,5)28(16,32)24(31)15-33-17(2)29/h6,9-10,13,16,20,22-23,32H,7-8,11-12,14-15H2,1-5H3
InChIKeyIYBNQHYNWURNEA-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.28
Rot. Bonds4

About [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

[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 (PubChem CID 123790074) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123790074
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name[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
SMILESCC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4C=C(OC(C)=O)C=CC4(C)C34CCC4CC21C
InChIInChI=1S/C28H36O6/c1-16-12-23-22-7-6-19-13-21(34-18(3)30)9-10-25(19,4)27(22)11-8-20(27)14-26(23,5)28(16,32)24(31)15-33-17(2)29/h6,9-10,13,16,20,22-23,32H,7-8,11-12,14-15H2,1-5H3
InChIKeyIYBNQHYNWURNEA-UHFFFAOYSA-N
XLogP4.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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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
[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-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91024624
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 5284539
[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
ethane;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123133941
[2-[(8R,9R,11S,13S,14S,16S)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 169435303
[2-[(8S,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91365153
[2-[(8S,9S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 12526634
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91884660
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-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 58752655
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-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 87881610

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4C=C(OC(C)=O)C=CC4(C)C34CCC4CC21C.
What is the InChIKey of [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?
The InChIKey is IYBNQHYNWURNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-16-12-23-22-7-6-19-13-21(34-18(3)30)9-10-25(19,4)27(22)11-8-20(27)14-26(23,5)28(16,32)24(31)15-33-17(2)29/h6,9-10,13,16,20,22-23,32H,7-8,11-12,14-15H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 468.59 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123790074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).