[(3R,8R,9S,10R,13R,14R,16S,17S)-17-acetyl-3-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,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,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
PubChem CID: 162903633
Connections displayed (default: 10).
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| 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 | [(3R,8R,9S,10R,13R,14R,16S,17S)-17-acetyl-3-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,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,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C57H92O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGJQNJZEKDVFDV-DGCFYJNGSA-N |
| Fcsp3 | 0.9298245614035088 |
| Logs | -2.698 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.919 |
| Compound Name | [(3R,8R,9S,10R,13R,14R,16S,17S)-17-acetyl-3-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,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,3S,4R,5R,6S)-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 | -4.157777000000008 |
| Inchi | InChI=1S/C57H92O28/c1-21(20-75-51-44(71)41(68)37(64)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(85-52-45(72)40(67)36(63)23(3)76-52)49(39(66)33(19-60)82-55)84-53-47(74)43(70)48(24(4)77-53)83-54-46(73)42(69)38(65)32(18-59)81-54/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]([C@H]([C@@H](O[C@@H]2O[C@@H]3CC[C@@]4([C@H]5CC[C@@]6([C@@H]([C@H]5CC=C4C3)C[C@@H]([C@H]6C(=O)C)OC(=O)CC[C@@H](C)CO[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)CO)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients