[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aS,12aR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate
PubChem CID: 11968689
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| Topological Polar Surface Area | 275.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aS,12aR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C46H74O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSKJCNAMDWIXHT-ANQPXRHFSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -4.221 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.216 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aS,12aR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 899.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.585602200000004 |
| Inchi | InChI=1S/C46H74O17/c1-20-12-15-46(41(56)63-39-35(55)33(53)31(51)26(18-47)60-39)17-16-43(5)22-10-11-27-42(3,4)28(13-14-44(27,6)23(22)8-9-24(43)37(46)45(20,7)57)61-40-36(30(50)25(48)19-58-40)62-38-34(54)32(52)29(49)21(2)59-38/h9,20-23,25-40,47-55,57H,8,10-19H2,1-7H3/t20-,21-,22?,23?,25-,26+,27?,28?,29-,30-,31+,32+,33-,34+,35+,36+,37?,38-,39-,40-,43-,44+,45+,46-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2(CC[C@]3(C4CCC5[C@@](C4CC=C3C2[C@]1(C)O)(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients