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,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aR,9R,10R,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (Z)-2-methylbut-2-enoate

PubChem CID: 57337699

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

ℹ️ Click here to know more about the properties
Compound Synonyms CHEMBL2313348
Topological Polar Surface Area 463.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 94.0
Isotope Atom Count 0.0
Molecular Complexity 2670.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name [(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aR,9R,10R,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp -1.6
Molecular Formula C65H106O29
Prediction Swissadme 0.0
Inchi Key JWVDWATXDMOTGW-SONRVINNSA-N
Fcsp3 0.9230769230769232
Logs -2.481
Rotatable Bond Count 18.0
Logd 1.534
Compound Name [(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aR,9R,10R,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (Z)-2-methylbut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1350.68
Formal Charge 0.0
Monoisotopic Mass 1350.68
Hydrogen Bond Acceptor Count 29.0
Molecular Weight 1351.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 1.0
Esol -6.048710800000006
Inchi InChI=1S/C65H106O29/c1-11-26(2)54(83)93-51-46(77)41(72)33(24-85-56-48(79)44(75)39(70)31(22-67)89-56)91-59(51)92-36-15-16-62(8)34(61(36,6)7)14-17-64(10)35(62)13-12-28-29-20-60(4,5)52(81)53(82)65(29,19-18-63(28,64)9)25-86-58-50(94-57-49(80)42(73)37(68)27(3)87-57)45(76)40(71)32(90-58)23-84-55-47(78)43(74)38(69)30(21-66)88-55/h11-12,27,29-53,55-59,66-82H,13-25H2,1-10H3/b26-11-/t27-,29-,30+,31+,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53-,55+,56+,57-,58+,59-,62-,63+,64+,65-/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC([C@H]([C@@H]6O)O)(C)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 1.0

Back to Browse   Back to Home