[(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,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-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-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: 163010912
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| Topological Polar Surface Area | 537.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 113.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 40.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,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-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-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 | -2.0 |
| Molecular Formula | C78H124O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSWTYKAGISJRNR-NGTIYQMQSA-N |
| Fcsp3 | 0.8974358974358975 |
| Logs | -2.992 |
| Rotatable Bond Count | 24.0 |
| Logd | 2.328 |
| Compound Name | [(2R,3R,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,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-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-[(2S,3S,4R,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-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 | 1620.79 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1620.79 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1621.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.0449530000000085 |
| Inchi | InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)108-68-56(93)51(88)49(86)42(106-68)32-104-69-61(48(85)39(81)29-103-69)111-65-55(92)47(84)38(80)28-101-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3/b33-14+/t34-,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+/m1/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)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