(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-[(Z)-but-2-enoyl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 44566566
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| Compound Synonyms | CHEMBL451138 |
|---|---|
| Topological Polar Surface Area | 407.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-[(Z)-but-2-enoyl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C61H96O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJGYHRNOSFFYSP-FOMPCFLBSA-N |
| Fcsp3 | 0.8852459016393442 |
| Logs | -2.991 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.411 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-[(Z)-but-2-enoyl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1244.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1244.62 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1245.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.6398606000000076 |
| Inchi | InChI=1S/C61H96O26/c1-11-13-36(67)82-48-49(87-51(77)26(3)12-2)61(25-63)28(20-56(48,4)5)27-14-15-33-58(8)18-17-35(57(6,7)32(58)16-19-59(33,9)60(27,10)21-34(61)66)81-55-47(86-53-42(73)40(71)39(70)31(22-62)80-53)44(43(74)45(84-55)50(75)76)83-54-46(38(69)30(65)24-79-54)85-52-41(72)37(68)29(64)23-78-52/h11,13-14,26,28-35,37-49,52-55,62-66,68-74H,12,15-25H2,1-10H3,(H,75,76)/b13-11-/t26?,28-,29+,30-,31+,32?,33+,34+,35-,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,52-,53-,54-,55+,58-,59+,60+,61-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C=C\C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients