[(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-3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4R,8R,9R,12R,13S,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID: 163026896
Connections displayed (default: 10).
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| Topological Polar Surface Area | 411.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | [(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-3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4R,8R,9R,12R,13S,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C59H94O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMHDLIJKTBWHGX-COXSAYEESA-N |
| Fcsp3 | 0.9152542372881356 |
| Logs | -3.116 |
| Rotatable Bond Count | 19.0 |
| Logd | 2.223 |
| Compound Name | [(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-3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4R,8R,9R,12R,13S,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1234.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1234.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1235.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.953818800000009 |
| Inchi | InChI=1S/C59H94O27/c1-22(20-76-53-46(71)43(68)39(64)34(18-60)81-53)8-11-32-23(2)37-33(80-32)17-31-29-10-9-27-16-28(12-14-58(27,6)30(29)13-15-59(31,37)7)79-57-52(86-54-47(72)42(67)38(63)24(3)77-54)51(41(66)36(83-57)21-75-26(5)62)85-55-49(74)45(70)50(25(4)78-55)84-56-48(73)44(69)40(65)35(19-61)82-56/h9,22,24-25,28-31,33-57,60-61,63-74H,8,10-21H2,1-7H3/t22-,24+,25+,28-,29-,30-,31+,33-,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-/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]7[C@H]6C(=C(O7)CC[C@@H](C)CO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)C)C)C)COC(=O)C)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)O)O)O |
| Nring | 10.0 |
| 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