[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5S,6R)-5-[(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-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
PubChem CID: 21629910
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 439.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5S,6R)-5-[(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-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | -4.2 |
| Molecular Formula | C57H92O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEKREDXINKYDMK-AAZGPTLZSA-N |
| Fcsp3 | 0.9298245614035088 |
| Logs | -2.772 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.112 |
| Compound Name | [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5S,6R)-5-[(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-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1224.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.58 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1225.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4584770000000082 |
| Inchi | InChI=1S/C57H92O28/c1-21(20-75-51-43(70)41(68)38(65)31(17-58)80-51)7-10-34(62)79-30-16-29-27-9-8-25-15-26(11-13-56(25,5)28(27)12-14-57(29,6)35(30)22(2)61)78-55-50(85-53-45(72)40(67)37(64)24(4)77-53)47(74)49(33(19-60)82-55)84-54-46(73)42(69)48(32(18-59)81-54)83-52-44(71)39(66)36(63)23(3)76-52/h8,21,23-24,26-33,35-55,58-60,63-74H,7,9-20H2,1-6H3/t21-,23+,24+,26+,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-,39-,40-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,52+,53+,54+,55-,56+,57+/m1/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](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@]8([C@H]([C@@H]7CC=C6C5)C[C@@H]([C@@H]8C(=O)C)OC(=O)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)CO)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Source_db:cmaup_ingredients