This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

PubChem CID: 21550298

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1030.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
Nih Violation False
Prediction Hob 0.0
Xlogp 4.1
Is Pains False
Molecular Formula C33H52O8
Prediction Swissadme 0.0
Inchi Key WXMARHKAXWRNDM-DLIJFQGMSA-N
Fcsp3 0.9393939393939394
Rotatable Bond Count 3.0
Compound Name (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 576.366
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 576.366
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 576.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Esol -5.788380200000001
Inchi InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17?,18?,20-,21?,22?,23?,24?,25+,26?,27+,28+,29+,30+,31-,32-,33?/m0/s1
Smiles CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1
Defined Bond Stereocenter Count 0.0

Back to Browse   Back to Home