[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate

C22H32O5 — CID 100932562

IUPAC[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3[C@@H]3O[C@@]32C1
InChIInChI=1S/C22H32O5/c1-12(23)25-14-7-10-21(4)16-8-9-20(3)15(5-6-17(20)26-13(2)24)18(16)19-22(21,11-14)27-19/h14-19H,5-11H2,1-4H3/t14-,15-,16-,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyPEPDLJQRWWXKSR-JXKAKSLPSA-N
MW376.49 g/mol
LogP3.63
Rot. Bonds2

About [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate

[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate (PubChem CID 100932562) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
PubChem CID100932562
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3[C@@H]3O[C@@]32C1
InChIInChI=1S/C22H32O5/c1-12(23)25-14-7-10-21(4)16-8-9-20(3)15(5-6-17(20)26-13(2)24)18(16)19-22(21,11-14)27-19/h14-19H,5-11H2,1-4H3/t14-,15-,16-,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyPEPDLJQRWWXKSR-JXKAKSLPSA-N
XLogP3.63
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate with MolForge

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Related Compounds

[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[3-acetyloxy-9a-hydroxy-10-(hydroxymethyl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 4286649
[(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate
CID 10701277
[(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-16-oxo-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-5-yl] acetate
CID 139071299
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478
[(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate
CID 98509428
(3-acetyloxy-3a,5b,10-trimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl) acetate
CID 3892665
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-6,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70585461
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(1R,2R,5R,7R,9S,11R,12R,15R,16S)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125034485

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate?
The IUPAC name of [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate (CID 100932562) is [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate?
The canonical SMILES for [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3[C@@H]3O[C@@]32C1.
What is the InChIKey of [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate?
The InChIKey is PEPDLJQRWWXKSR-JXKAKSLPSA-N. The full InChI is InChI=1S/C22H32O5/c1-12(23)25-14-7-10-21(4)16-8-9-20(3)15(5-6-17(20)26-13(2)24)18(16)19-22(21,11-14)27-19/h14-19H,5-11H2,1-4H3/t14-,15-,16-,17-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate?
[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate is sourced from PubChem (CID 100932562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).