[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate

C23H28O5 — CID 88652453

IUPAC[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C5OC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H28O5/c1-12(24)27-11-19(26)17-7-6-15-14-5-4-13-10-18(25)20-21(28-20)23(13,3)16(14)8-9-22(15,17)2/h7,10,14-16,20-21H,4-6,8-9,11H2,1-3H3/t14-,15-,16-,20?,21?,22-,23-/m0/s1
InChIKeyZSZCDIOGPUKLKL-WZOPVYJJSA-N
MW384.47 g/mol
LogP3.17
Rot. Bonds3

About [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate

[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate (PubChem CID 88652453) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate
PubChem CID88652453
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C5OC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H28O5/c1-12(24)27-11-19(26)17-7-6-15-14-5-4-13-10-18(25)20-21(28-20)23(13,3)16(14)8-9-22(15,17)2/h7,10,14-16,20-21H,4-6,8-9,11H2,1-3H3/t14-,15-,16-,20?,21?,22-,23-/m0/s1
InChIKeyZSZCDIOGPUKLKL-WZOPVYJJSA-N
XLogP3.17
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(8S,9S,10R,11R,13S,14S)-11-hydroxy-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 154220185
[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71749276
[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293
[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70422020
[2-[(8R,9R,10R,11S,13S,14R)-11-acetyloxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124900443
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 57226389
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18600039
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
(1S,2R,3R,5R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one
CID 23256524
[(8S,9S,10R,11S,13S,14S)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 67906065
4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 70365046
acetic acid;(8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 129057068

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate (CID 88652453) is [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C5OC5[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate?
The InChIKey is ZSZCDIOGPUKLKL-WZOPVYJJSA-N. The full InChI is InChI=1S/C23H28O5/c1-12(24)27-11-19(26)17-7-6-15-14-5-4-13-10-18(25)20-21(28-20)23(13,3)16(14)8-9-22(15,17)2/h7,10,14-16,20-21H,4-6,8-9,11H2,1-3H3/t14-,15-,16-,20?,21?,22-,23-/m0/s1.
What are the key properties of [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate?
[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate has a molecular weight of 384.47 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 88652453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).