(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 102600409
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| Topological Polar Surface Area | 627.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 117.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 42.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.0 |
| Molecular Formula | C76H118O41 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSGDUPLTLDMQQX-YKKVMYSNSA-N |
| Fcsp3 | 0.9078947368421052 |
| Logs | -2.276 |
| Rotatable Bond Count | 27.0 |
| Logd | 0.082 |
| Compound Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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 | 1686.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1686.71 |
| Hydrogen Bond Acceptor Count | 41.0 |
| Molecular Weight | 1687.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 42.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.403481800000006 |
| Inchi | InChI=1S/C76H118O41/c1-28-53(112-61-49(92)45(88)39(24-101-61)111-62-50(93)46(89)42(85)36(21-77)108-62)55(113-67-59(96)76(100,27-103-67)26-102-30(3)81)52(95)64(104-28)115-58-57(107-32(5)83)54(106-31(4)82)29(2)105-66(58)117-69(99)74-16-15-70(6,7)19-34(74)33-11-12-40-71(8)20-35(84)60(73(10,68(97)98)41(71)13-14-72(40,9)75(33,25-80)18-17-74)116-65-56(48(91)44(87)38(23-79)110-65)114-63-51(94)47(90)43(86)37(22-78)109-63/h11,28-29,34-67,77-80,84-96,100H,12-27H2,1-10H3,(H,97,98)/t28-,29+,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-,67-,71+,72+,73-,74-,75-,76+/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(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)OC(=O)C)O)O[C@H]1[C@@H]([C@](CO1)(COC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Setschwanensis (Plant) Rel Props:Source_db:cmaup_ingredients