1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone

C25H40O3 — CID 160533938

IUPAC1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC(C)(C)O[C@@H]4[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O3/c1-14-9-11-25(6)18-10-12-24(5)16(15(2)26)7-8-17(24)20(18)22-21(19(25)13-14)27-23(3,4)28-22/h14,16-22H,7-13H2,1-6H3/t14-,16+,17-,18-,19+,20-,21+,22+,24+,25+/m0/s1
InChIKeyXEYMPBUIKIBFGD-FEXLSISUSA-N
MW388.59 g/mol
LogP5.61
Rot. Bonds1

About 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone

1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone (PubChem CID 160533938) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone
PubChem CID160533938
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC(C)(C)O[C@@H]4[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O3/c1-14-9-11-25(6)18-10-12-24(5)16(15(2)26)7-8-17(24)20(18)22-21(19(25)13-14)27-23(3,4)28-22/h14,16-22H,7-13H2,1-6H3/t14-,16+,17-,18-,19+,20-,21+,22+,24+,25+/m0/s1
InChIKeyXEYMPBUIKIBFGD-FEXLSISUSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone with MolForge

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Related Compounds

(1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 160533939
(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene
CID 130376997
1-[(3S,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11438988
(1R,2R,5'R,6R,7S,9S,12R,13S,16S,17R,18S,19R,21S,23S)-4,4,5',12,16,18-hexamethylspiro[3,5,20-trioxahexacyclo[11.10.0.02,6.07,12.016,23.017,21]tricosane-19,2'-oxane]-9-ol
CID 162392852
1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 161341954
1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone
CID 140602043
[(1R,2R,6R,7S,9R,12R,13S,16S,17E,20S)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
CID 11144198
1-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11035016
1-[(3S,5S,6R,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 96844011
1-[(3R,5R,7R,10S,13S)-3-hydroxy-7-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90121424

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone?
The IUPAC name of 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone (CID 160533938) is 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC(C)(C)O[C@@H]4[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone?
The InChIKey is XEYMPBUIKIBFGD-FEXLSISUSA-N. The full InChI is InChI=1S/C25H40O3/c1-14-9-11-25(6)18-10-12-24(5)16(15(2)26)7-8-17(24)20(18)22-21(19(25)13-14)27-23(3,4)28-22/h14,16-22H,7-13H2,1-6H3/t14-,16+,17-,18-,19+,20-,21+,22+,24+,25+/m0/s1.
What are the key properties of 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone?
1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone has a molecular weight of 388.59 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone is sourced from PubChem (CID 160533938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).