[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate

C23H32O5 — CID 99600269

IUPAC[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@H]21
InChIInChI=1S/C23H32O5/c1-12(24)15-5-6-16-14-7-10-23-20(28-23)17(26)8-9-22(23,4)19(14)18(27-13(2)25)11-21(15,16)3/h14-16,18-20H,5-11H2,1-4H3/t14-,15+,16-,18+,19+,20+,21+,22+,23+/m0/s1
InChIKeyZPMXXAQAMXLLIS-IJHBJROUSA-N
MW388.50 g/mol
LogP3.48
Rot. Bonds2

About [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate

[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate (PubChem CID 99600269) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate
PubChem CID99600269
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@H]21
InChIInChI=1S/C23H32O5/c1-12(24)15-5-6-16-14-7-10-23-20(28-23)17(26)8-9-22(23,4)19(14)18(27-13(2)25)11-21(15,16)3/h14-16,18-20H,5-11H2,1-4H3/t14-,15+,16-,18+,19+,20+,21+,22+,23+/m0/s1
InChIKeyZPMXXAQAMXLLIS-IJHBJROUSA-N
XLogP3.48
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-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

[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125031372
[2-[(1S,2R,6S,8S,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 10960075
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate
CID 124900505
[(6R,8S,9S,10S,11R,13S,14R,17R)-17-acetyl-11-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 125031679
[(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 154395127
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154132172
3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate
CID 57200322
[(8S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromoacetate
CID 50987383
[(5R,6R,11R)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] benzoate
CID 71102013

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate?
The IUPAC name of [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate (CID 99600269) is [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate.
What is the SMILES notation for [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate?
The canonical SMILES for [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@H]21.
What is the InChIKey of [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate?
The InChIKey is ZPMXXAQAMXLLIS-IJHBJROUSA-N. The full InChI is InChI=1S/C23H32O5/c1-12(24)15-5-6-16-14-7-10-23-20(28-23)17(26)8-9-22(23,4)19(14)18(27-13(2)25)11-21(15,16)3/h14-16,18-20H,5-11H2,1-4H3/t14-,15+,16-,18+,19+,20+,21+,22+,23+/m0/s1.
What are the key properties of [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate?
[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate has a molecular weight of 388.50 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate is sourced from PubChem (CID 99600269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).