[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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: 162839995
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| Topological Polar Surface Area | 577.0 |
|---|---|
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 115.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 41.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 | -3.9 |
| Molecular Formula | C78H124O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRPDOXMRXGZXFL-WVDJBMDTSA-N |
| Fcsp3 | 0.8974358974358975 |
| Logs | -2.862 |
| Rotatable Bond Count | 25.0 |
| Logd | 0.951 |
| Compound Name | [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 | 1652.78 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1652.78 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1653.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.005540600000009 |
| Inchi | InChI=1S/C78H124O37/c1-11-74(7,100)18-12-13-33(25-79)63(98)101-30-40-50(89)52(91)62(114-67-57(96)53(92)59(32(2)107-67)111-66-58(97)60(39(83)29-104-66)112-64-54(93)46(85)36(80)26-102-64)70(109-40)115-71(99)78-22-21-72(3,4)23-35(78)34-14-15-43-75(8)19-17-45(73(5,6)42(75)16-20-76(43,9)77(34,10)24-44(78)84)110-68-56(95)51(90)49(88)41(108-68)31-106-69-61(48(87)38(82)28-105-69)113-65-55(94)47(86)37(81)27-103-65/h11,13-14,32,35-62,64-70,79-97,100H,1,12,15-31H2,2-10H3/b33-13+/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51+,52+,53-,54-,55-,56-,57-,58-,59-,60+,61-,62-,64+,65+,66+,67+,68+,69+,70+,74+,75+,76-,77+,78-/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@@]34CCC(C[C@H]3C5=CC[C@H]6[C@@]7(CC[C@@H](C([C@@H]7CC[C@@]6([C@@]5(C[C@@H]4O)C)C)(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)COC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)O)O)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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients