[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate

C24H30O5 — CID 88819436

IUPAC[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3[C@H]4O[C@H]4C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H30O5/c1-11(25)24(29-12(2)26)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(27)10-17(23)20-21(19)28-20/h10,13-16,19-21H,5-9H2,1-4H3/t13-,14+,15+,16+,19+,20+,21-,22+,23+,24+/m1/s1
InChIKeyXFELGPWPVWOTLJ-AAXHDOGSSA-N
MW398.50 g/mol
LogP3.25
Rot. Bonds2

About [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate

[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate (PubChem CID 88819436) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate
PubChem CID88819436
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3[C@H]4O[C@H]4C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H30O5/c1-11(25)24(29-12(2)26)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(27)10-17(23)20-21(19)28-20/h10,13-16,19-21H,5-9H2,1-4H3/t13-,14+,15+,16+,19+,20+,21-,22+,23+,24+/m1/s1
InChIKeyXFELGPWPVWOTLJ-AAXHDOGSSA-N
XLogP3.25
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-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

Related Compounds

(15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate
CID 13423626
[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate
CID 58711065
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
CID 70448911
[(1R,2S,3S,5R,11S,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 86314178
[(2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 135292734
[(1R,2S,3S,5S,11S,12R,15S,16R)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 124917420
[(2S,3S,5R,15R,16S)-15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate;methane
CID 161206075
[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
CID 67675155
[(1S,2R,3S,5R,11R,12S,15R,16S)-15-acetyl-15-acetyloxy-9-chloro-16-methyl-6-oxo-2-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]methyl acetate
CID 56614897
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate?
The IUPAC name of [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate (CID 88819436) is [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate?
The canonical SMILES for [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3[C@H]4O[C@H]4C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate?
The InChIKey is XFELGPWPVWOTLJ-AAXHDOGSSA-N. The full InChI is InChI=1S/C24H30O5/c1-11(25)24(29-12(2)26)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(27)10-17(23)20-21(19)28-20/h10,13-16,19-21H,5-9H2,1-4H3/t13-,14+,15+,16+,19+,20+,21-,22+,23+,24+/m1/s1.
What are the key properties of [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate?
[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate has a molecular weight of 398.50 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate is sourced from PubChem (CID 88819436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).