[(2S,3R,4S,5S,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-4,5-dihydroxy-6-[[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-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: 10701743
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3357149 |
|---|---|
| Topological Polar Surface Area | 557.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 114.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 39.0 |
| Iupac Name | [(2S,3R,4S,5S,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-4,5-dihydroxy-6-[[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-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 | -3.3 |
| Molecular Formula | C78H124O36 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORMLQCLBYVIXAG-VNWVVGBMSA-N |
| Fcsp3 | 0.8974358974358975 |
| Logs | -2.651 |
| Rotatable Bond Count | 25.0 |
| Logd | 1.145 |
| Compound Name | [(2S,3R,4S,5S,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-4,5-dihydroxy-6-[[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-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 | 1636.79 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1636.79 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1637.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.290646800000007 |
| Inchi | InChI=1S/C78H124O36/c1-11-74(7,99)18-12-13-34(26-79)63(97)100-31-41-50(88)52(90)62(113-67-57(95)53(91)59(33(2)106-67)110-66-58(96)60(40(83)30-103-66)111-64-54(92)46(84)37(80)27-101-64)70(108-41)114-71(98)78-23-21-72(3,4)25-36(78)35-14-15-44-75(8)19-17-45(73(5,6)43(75)16-20-77(44,10)76(35,9)22-24-78)109-68-56(94)51(89)49(87)42(107-68)32-105-69-61(48(86)39(82)29-104-69)112-65-55(93)47(85)38(81)28-102-65/h11,13-14,33,36-62,64-70,79-96,99H,1,12,15-32H2,2-10H3/b34-13+/t33-,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@@]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/CCC(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 Gleditsia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all