[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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: 44585665
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| Compound Synonyms | CHEMBL507138 |
|---|---|
| Topological Polar Surface Area | 591.0 |
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 108.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 43.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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 | -5.6 |
| Molecular Formula | C71H116O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDLYKSGQBSIRPC-VRGZMBMOSA-N |
| Fcsp3 | 0.9577464788732394 |
| Logs | -2.221 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.308 |
| Compound Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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 | 1560.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1560.72 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1561.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 43.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.686966400000003 |
| Inchi | InChI=1S/C71H116O37/c1-25-38(78)42(82)47(87)60(97-25)105-55-31(21-74)101-63(51(91)46(55)86)107-57-41(81)30(20-73)98-58(53(57)93)96-24-33-40(80)44(84)49(89)64(102-33)108-65(94)71-16-15-66(2,3)17-27(71)26-9-10-35-68(6)13-12-37(67(4,5)34(68)11-14-69(35,7)70(26,8)18-36(71)77)103-59-52(92)54(28(76)23-95-59)104-62-50(90)45(85)56(32(22-75)100-62)106-61-48(88)43(83)39(79)29(19-72)99-61/h9,25,27-64,72-93H,10-24H2,1-8H3/t25-,27-,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-,68-,69+,70+,71+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@@H]8[C@]9(CC[C@@H](C([C@@H]9CC[C@]8([C@@]7(C[C@H]6O)C)C)(C)C)O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)CO)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Meryta Denhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all