(3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol

C37H57F3O9 — CID 162589619

IUPAC(3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol
SMILESC[C@H](O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)C(O)C1[C@@H]3CCC4C(C)(C)[C@@H](OC5C[C@@H](O)[C@H](O)CO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O)OC(F)(F)F
InChIInChI=1S/C37H57F3O9/c1-18-14-23(31(33(5,6)44)46-19(2)49-37(38,39)40)47-30-27(18)34(7)12-13-35-17-36(35)11-10-25(48-26-15-21(41)22(42)16-45-26)32(3,4)24(36)9-8-20(35)28(34)29(30)43/h18-26,28-29,31,41-44H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24?,25+,26?,28?,29?,31+,34-,35+,36-/m1/s1
InChIKeyDCHXUQMRIWXHDE-OFSVYSEVSA-N
MW702.85 g/mol
LogP5.57
Rot. Bonds7

About (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol

(3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol (PubChem CID 162589619) has the molecular formula C37H57F3O9 and a molecular weight of 702.85 g/mol. Its IUPAC name is (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol
PubChem CID162589619
Molecular FormulaC37H57F3O9
Molecular Weight702.85 g/mol
Exact Mass702.40
IUPAC Name(3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol
SMILESC[C@H](O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)C(O)C1[C@@H]3CCC4C(C)(C)[C@@H](OC5C[C@@H](O)[C@H](O)CO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O)OC(F)(F)F
InChIInChI=1S/C37H57F3O9/c1-18-14-23(31(33(5,6)44)46-19(2)49-37(38,39)40)47-30-27(18)34(7)12-13-35-17-36(35)11-10-25(48-26-15-21(41)22(42)16-45-26)32(3,4)24(36)9-8-20(35)28(34)29(30)43/h18-26,28-29,31,41-44H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24?,25+,26?,28?,29?,31+,34-,35+,36-/m1/s1
InChIKeyDCHXUQMRIWXHDE-OFSVYSEVSA-N
XLogP5.57
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

[(1S)-2-hydroxy-1-[(4S,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
CID 59361365
(4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol
CID 163873506
[(1S)-1-[(1S,4S,5R,18S)-18-[(4R)-4,5-dihydroxyoxan-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550611
[1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123571756
[(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
CID 147077665
[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551041
6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde
CID 78155990
8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 123266083
(1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 89436295
[(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550599
(1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 89436022
(1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 144551460

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol?
The IUPAC name of (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol (CID 162589619) is (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol.
What is the SMILES notation for (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol?
The canonical SMILES for (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol is C[C@H](O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)C(O)C1[C@@H]3CCC4C(C)(C)[C@@H](OC5C[C@@H](O)[C@H](O)CO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O)OC(F)(F)F.
What is the InChIKey of (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol?
The InChIKey is DCHXUQMRIWXHDE-OFSVYSEVSA-N. The full InChI is InChI=1S/C37H57F3O9/c1-18-14-23(31(33(5,6)44)46-19(2)49-37(38,39)40)47-30-27(18)34(7)12-13-35-17-36(35)11-10-25(48-26-15-21(41)22(42)16-45-26)32(3,4)24(36)9-8-20(35)28(34)29(30)43/h18-26,28-29,31,41-44H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24?,25+,26?,28?,29?,31+,34-,35+,36-/m1/s1.
What are the key properties of (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol?
(3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol has a molecular weight of 702.85 g/mol, XLogP of 5.57, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-[[(1S,4S,6R,8R,11R,13S,18S,21R)-11-hydroxy-8-[(1S)-2-hydroxy-2-methyl-1-[(1R)-1-(trifluoromethoxy)ethoxy]propyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-18-yl]oxy]oxane-3,4-diol is sourced from PubChem (CID 162589619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).