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[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,6S)-3,4-dihydroxy-6-(2-methoxy-2-oxoethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (6aS)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 11968365

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Topological Polar Surface Area 340.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 77.0
Isotope Atom Count 0.0
Molecular Complexity 2160.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name [(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,6S)-3,4-dihydroxy-6-(2-methoxy-2-oxoethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (6aS)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp 1.4
Molecular Formula C55H88O22
Prediction Swissadme 0.0
Inchi Key WOXXEPMRJZSMBS-ZUTGWDQJSA-N
Fcsp3 0.9272727272727272
Logs -4.372
Rotatable Bond Count 14.0
Logd 3.059
Compound Name [(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,6S)-3,4-dihydroxy-6-(2-methoxy-2-oxoethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (6aS)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1100.58
Formal Charge 0.0
Monoisotopic Mass 1100.58
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1101.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -6.6385793999999985
Inchi InChI=1S/C55H88O22/c1-24-34(58)37(61)41(65)46(71-24)76-44-27(20-33(57)69-9)72-45(43(67)39(44)63)70-23-29-36(60)38(62)42(66)48(74-29)77-49(68)55-18-16-50(2,3)21-26(55)25-10-11-31-52(6)14-13-32(75-47-40(64)35(59)28(22-56)73-47)51(4,5)30(52)12-15-54(31,8)53(25,7)17-19-55/h10,24,26-32,34-48,56,58-67H,11-23H2,1-9H3/t24-,26?,27-,28-,29-,30?,31?,32?,34+,35-,36-,37+,38+,39-,40+,41+,42-,43-,44?,45+,46-,47-,48-,52?,53+,54?,55?/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2[C@@H](O[C@H]([C@H]([C@@H]2O)O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)OC(=O)C45CC[C@@]6(C(=CCC7C6(CCC8C7(CCC(C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CC(=O)OC)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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