[(2S,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6aS,6bR,8aS,10R,12aR,14bS)-10-[(2S,3R,4S,5S,6S)-6-[[(2S,3R,4S,5R)-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-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: 162841313
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| Topological Polar Surface Area | 590.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| 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,5S,6S)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6aS,6bR,8aS,10R,12aR,14bS)-10-[(2S,3R,4S,5S,6S)-6-[[(2S,3R,4S,5R)-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-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 | -5.8 |
| Molecular Formula | C73H118O38 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZIUZRZKFUITDR-VKVBHXLRSA-N |
| Fcsp3 | 0.958904109589041 |
| Logs | -2.833 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.358 |
| Compound Name | [(2S,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6aS,6bR,8aS,10R,12aR,14bS)-10-[(2S,3R,4S,5S,6S)-6-[[(2S,3R,4S,5R)-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-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 | 1602.73 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1602.73 |
| Hydrogen Bond Acceptor Count | 38.0 |
| Molecular Weight | 1603.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 44.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8749958000000095 |
| Inchi | InChI=1S/C73H118O38/c1-26-54(106-62-53(94)55(33(79)24-99-62)107-59-48(89)40(81)29(75)20-96-59)52(93)58(109-61-50(91)42(83)31(77)22-98-61)65(102-26)110-57-47(88)44(85)34(19-74)103-66(57)111-67(95)73-16-15-68(2,3)17-28(73)27-9-10-37-70(6)13-12-39(69(4,5)36(70)11-14-71(37,7)72(27,8)18-38(73)80)105-63-51(92)46(87)45(86)35(104-63)25-101-64-56(43(84)32(78)23-100-64)108-60-49(90)41(82)30(76)21-97-60/h9,26,28-66,74-94H,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-,62-,63+,64-,65+,66-,70-,71+,72+,73+/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@]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)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)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 | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients