[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4-[(2Z)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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: 163064879
Connections displayed (default: 10).
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| Topological Polar Surface Area | 583.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 126.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 40.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4-[(2Z)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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 | -1.1 |
| Molecular Formula | C88H138O38 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZWICBROGGTPEB-BVTFHXJVSA-N |
| Fcsp3 | 0.8522727272727273 |
| Logs | -2.734 |
| Rotatable Bond Count | 32.0 |
| Logd | 1.579 |
| Compound Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4-[(2Z)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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 | 1802.89 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1802.89 |
| Hydrogen Bond Acceptor Count | 38.0 |
| Molecular Weight | 1804.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.2452108 |
| Inchi | InChI=1S/C88H138O38/c1-14-83(9,109)24-16-18-40(3)71(106)111-38-50-58(98)68(121-72(107)42(33-89)19-17-25-84(10,110)15-2)70(125-76-64(104)60(100)66(41(4)117-76)122-75-65(105)67(48(93)37-114-75)123-73-61(101)54(94)45(90)34-112-73)79(119-50)126-80(108)88-30-28-81(5,6)32-44(88)43-20-21-52-85(11)26-23-53(82(7,8)51(85)22-27-87(52,13)86(43,12)29-31-88)120-77-63(103)59(99)57(97)49(118-77)39-116-78-69(56(96)47(92)36-115-78)124-74-62(102)55(95)46(91)35-113-74/h14-15,18-20,41,44-70,73-79,89-105,109-110H,1-2,16-17,21-39H2,3-13H3/b40-18+,42-19-/t41-,44-,45+,46+,47-,48+,49+,50+,51-,52+,53-,54-,55-,56-,57+,58+,59-,60-,61+,62+,63+,64+,65+,66-,67-,68-,69+,70+,73-,74-,75-,76-,77-,78-,79-,83+,84?,85-,86+,87+,88-/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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)COC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)O)OC(=O)/C(=C\CCC(C)(C=C)O)/CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients