(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 162991619
Connections displayed (default: 10).
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| Topological Polar Surface Area | 465.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 98.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C68H100O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZFBAUGRTNOBAQ-FELYCJIBSA-N |
| Fcsp3 | 0.8088235294117647 |
| Logs | -3.036 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.098 |
| Compound Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | 1396.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1396.63 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1397.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.911617722448988 |
| Inchi | InChI=1S/C68H100O30/c1-29-52(95-57-48(80)44(76)38(27-89-57)93-56-47(79)42(74)36(72)26-88-56)46(78)50(82)58(90-29)96-54-51(83)53(94-41(73)16-11-31-9-12-32(87-8)13-10-31)30(2)91-60(54)98-62(86)67-20-19-63(3,4)23-34(67)33-14-15-39-64(5)24-35(71)55(97-59-49(81)45(77)43(75)37(25-69)92-59)66(7,61(84)85)40(64)17-18-65(39,6)68(33,28-70)22-21-67/h9-14,16,29-30,34-40,42-60,69-72,74-83H,15,17-28H2,1-8H3,(H,84,85)/b16-11+/t29-,30+,34+,35+,36+,37-,38-,39-,40-,42+,43-,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58-,59+,60-,64-,65-,66+,67+,68+/m1/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)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC=C(C=C9)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients