(2R,3S,4R,5R,6S)-2-[(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)-2-[(1S,2S,4S,4'S,5'S,6S,7S,8R,9R,12S,13R,16S)-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162913936
Connections displayed (default: 10).
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| Topological Polar Surface Area | 335.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(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)-2-[(1S,2S,4S,4'S,5'S,6S,7S,8R,9R,12S,13R,16S)-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C51H82O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCKBRECFENYRAW-DJQRUTETSA-N |
| Fcsp3 | 0.9607843137254902 |
| Logs | -3.474 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.196 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(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)-2-[(1S,2S,4S,4'S,5'S,6S,7S,8R,9R,12S,13R,16S)-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1046.53 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1046.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1047.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.244209000000006 |
| Inchi | InChI=1S/C51H82O22/c1-19-18-64-51(15-28(19)54)20(2)32-29(73-51)14-27-25-8-7-23-13-24(9-11-49(23,5)26(25)10-12-50(27,32)6)67-48-44(72-45-39(61)36(58)33(55)21(3)65-45)43(35(57)31(17-53)69-48)71-46-41(63)38(60)42(22(4)66-46)70-47-40(62)37(59)34(56)30(16-52)68-47/h7,19-22,24-48,52-63H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44-,45+,46+,47+,48-,49-,50+,51-/m0/s1 |
| Smiles | C[C@H]1CO[C@]2(C[C@@H]1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)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[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C |
| 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