(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 101804762
Connections displayed (default: 10).
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| Topological Polar Surface Area | 647.0 |
|---|---|
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 116.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 45.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -6.5 |
| Molecular Formula | C75H120O41 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWGKHAJHRMWZGX-MZUQXJLYSA-N |
| Fcsp3 | 0.9466666666666668 |
| Logs | -2.131 |
| Rotatable Bond Count | 23.0 |
| Logd | -0.225 |
| Compound Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1676.73 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1676.73 |
| Hydrogen Bond Acceptor Count | 41.0 |
| Molecular Weight | 1677.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 45.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.635312800000012 |
| Inchi | InChI=1S/C75H120O41/c1-27-38(82)44(88)54(114-61-49(93)53(113-65-56(95)75(100,24-79)26-104-65)50(28(2)106-61)110-59-47(91)51(32(81)21-101-59)111-64-55(94)74(99,23-78)25-103-64)63(105-27)116-67(98)73-15-13-68(3,4)17-30(73)29-9-10-36-69(5)18-31(80)57(72(8,66(96)97)37(69)11-12-71(36,7)70(29,6)14-16-73)115-62-48(92)52(112-60-46(90)43(87)40(84)34(20-77)108-60)41(85)35(109-62)22-102-58-45(89)42(86)39(83)33(19-76)107-58/h9,27-28,30-65,76-95,99-100H,10-26H2,1-8H3,(H,96,97)/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+,69-,70-,71-,72+,73+,74-,75-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)[C@@H]2CC(CC3)(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@](CO1)(CO)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients