[(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,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-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10S,12aR,14bS)-10-[(2R,3S,4R,5S,6S)-6-[[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,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: 162871683
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| Topological Polar Surface Area | 569.0 |
|---|---|
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 111.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 44.0 |
| Iupac Name | [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,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-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10S,12aR,14bS)-10-[(2R,3S,4R,5S,6S)-6-[[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,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 | -5.3 |
| Molecular Formula | C74H120O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWRRQLLLUYJSQV-KZDOPSKVSA-N |
| Fcsp3 | 0.9594594594594594 |
| Logs | -3.082 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.974 |
| Compound Name | [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,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-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6aS,6bS,8aR,10S,12aR,14bS)-10-[(2R,3S,4R,5S,6S)-6-[[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,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 | 1600.75 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1600.75 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1601.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 44.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.171469400000008 |
| Inchi | InChI=1S/C74H120O37/c1-27-40(79)46(85)52(91)60(102-27)100-25-36-45(84)48(87)59(110-64-54(93)49(88)56(28(2)103-64)107-63-55(94)57(34(78)24-98-63)108-61-50(89)41(80)31(75)21-96-61)67(105-36)111-68(95)74-18-16-69(3,4)20-30(74)29-10-11-38-71(7)14-13-39(70(5,6)37(71)12-15-73(38,9)72(29,8)17-19-74)106-65-53(92)47(86)44(83)35(104-65)26-101-66-58(43(82)33(77)23-99-66)109-62-51(90)42(81)32(76)22-97-62/h10,27-28,30-67,75-94H,11-26H2,1-9H3/t27-,28-,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-/m0/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@@]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)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