10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 11968864
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| Topological Polar Surface Area | 472.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | 10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C64H104O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCTIBYKHCKBEAP-BXJMXZPGSA-N |
| Fcsp3 | 0.953125 |
| Logs | -2.773 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.442 |
| Compound Name | 10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1352.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1352.66 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1353.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.115637199999999 |
| Inchi | InChI=1S/C64H104O30/c1-25-36(70)40(74)43(77)53(85-25)93-50-46(80)56(88-32(21-66)48(50)91-54-44(78)41(75)47(31(20-65)87-54)90-52-42(76)38(72)29(68)22-83-52)92-49-37(71)26(2)86-55(45(49)79)94-51-39(73)30(69)23-84-57(51)89-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28?,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-,54-,55-,56-,57-,60?,61?,62?,63?,64?/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3C([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)CO)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6OC7CCC8(C(C7(C)CO)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)O)C)C)C)O)O)C)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients