[(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-5-[(2R,3R,4R,5R)-3,5-dihydroxy-4-[(2S,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-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aS,14bS)-10-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,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: 163057054
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| Topological Polar Surface Area | 510.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 101.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 39.0 |
| Iupac Name | [(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-5-[(2R,3R,4R,5R)-3,5-dihydroxy-4-[(2S,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-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aS,14bS)-10-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,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 | -3.7 |
| Molecular Formula | C68H110O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEFIMTZGZGDHKG-VXHRARHASA-N |
| Fcsp3 | 0.9558823529411764 |
| Logs | -3.066 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.858 |
| Compound Name | [(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-5-[(2R,3R,4R,5R)-3,5-dihydroxy-4-[(2S,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-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aS,14bS)-10-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,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 | 1454.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1454.69 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1455.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 39.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.430589000000007 |
| Inchi | InChI=1S/C68H110O33/c1-26-51(97-57-50(86)52(32(73)24-90-57)98-55-46(82)38(74)29(70)21-88-55)45(81)49(85)58(93-26)100-54-44(80)41(77)33(20-69)94-61(54)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)96-59-48(84)43(79)42(78)34(95-59)25-92-60-53(40(76)31(72)23-91-60)99-56-47(83)39(75)30(71)22-89-56/h9,26,28-61,69-86H,10-25H2,1-8H3/t26-,28-,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+,65+,66-,67-,68-/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)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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients