(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,11S,12aS,14aR,14bR)-11-(acetyloxymethyl)-10-hydroxy-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 101572210
Connections displayed (default: 10).
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| Topological Polar Surface Area | 318.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,11S,12aS,14aR,14bR)-11-(acetyloxymethyl)-10-hydroxy-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C50H78O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIYVPJJUUSDPML-PIUWNFEOSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.663 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.589 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,11S,12aS,14aR,14bR)-11-(acetyloxymethyl)-10-hydroxy-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 998.509 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 998.509 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 999.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.411254800000004 |
| Inchi | InChI=1S/C50H78O20/c1-21-30(53)32(55)36(59)41(65-21)69-39-35(58)34(57)38(40(61)62)68-43(39)67-29-13-14-47(7)26(45(29,4)5)12-15-49(9)27(47)11-10-24-25-18-46(6,20-64-23(3)51)28(52)19-50(25,17-16-48(24,49)8)44(63)70-42-37(60)33(56)31(54)22(2)66-42/h10,21-22,25-39,41-43,52-60H,11-20H2,1-9H3,(H,61,62)/t21-,22-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39+,41-,42-,43+,46-,47-,48+,49+,50+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6C[C@@]([C@H](C7)O)(C)COC(=O)C)C(=O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)C(=O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundo Donax (Plant) Rel Props:Source_db:cmaup_ingredients