[(2R,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5S,6aR,6aR,6bS,8aR,10R,12aS,14bS)-10-[(2R,3S,4S,5S,6S)-6-[[(2S,3R,4S,5R)-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-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: 163071624
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| Topological Polar Surface Area | 590.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 45.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5S,6aR,6aR,6bS,8aR,10R,12aS,14bS)-10-[(2R,3S,4S,5S,6S)-6-[[(2S,3R,4S,5R)-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-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 | -5.9 |
| Molecular Formula | C74H120O38 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFPIJADURJHEIX-UOKRXJMJSA-N |
| Fcsp3 | 0.9594594594594594 |
| Logs | -2.508 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.958 |
| Compound Name | [(2R,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5S,6aR,6aR,6bS,8aR,10R,12aS,14bS)-10-[(2R,3S,4S,5S,6S)-6-[[(2S,3R,4S,5R)-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-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 | 1616.75 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1616.75 |
| Hydrogen Bond Acceptor Count | 38.0 |
| Molecular Weight | 1617.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 45.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.886363200000011 |
| Inchi | InChI=1S/C74H120O38/c1-26-40(80)46(86)52(92)60(103-26)101-24-35-45(85)48(88)59(111-64-54(94)49(89)56(27(2)104-64)108-63-55(95)57(33(78)23-99-63)109-61-50(90)41(81)30(75)20-97-61)67(106-35)112-68(96)74-17-16-69(3,4)18-29(74)28-10-11-37-71(7)14-13-39(70(5,6)36(71)12-15-72(37,8)73(28,9)19-38(74)79)107-65-53(93)47(87)44(84)34(105-65)25-102-66-58(43(83)32(77)22-100-66)110-62-51(91)42(82)31(76)21-98-62/h10,26-27,29-67,75-95H,11-25H2,1-9H3/t26-,27-,29+,30+,31+,32-,33+,34+,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+,63-,64+,65+,66+,67-,71-,72+,73+,74-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)OC(=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)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)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)O)O)O)O)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients