(1S,2S,4S,5'R,6R,7S,8R,9S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one
PubChem CID: 10011422
Connections displayed (default: 10).
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| Topological Polar Surface Area | 393.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C51H80O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKJOJGOBSAXYAP-YBXYBYAOSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -2.439 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.284 |
| Compound Name | (1S,2S,4S,5'R,6R,7S,8R,9S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1092.5 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1092.5 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1093.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6584912000000074 |
| Inchi | InChI=1S/C51H80O25/c1-18-7-8-51(67-17-18)19(2)32-26(76-51)10-23-21-6-5-20-9-25(24(56)12-49(20,3)22(21)11-31(57)50(23,32)4)68-45-41(66)38(63)42(30(16-55)72-45)73-48-44(75-47-40(65)37(62)34(59)28(14-53)70-47)43(35(60)29(15-54)71-48)74-46-39(64)36(61)33(58)27(13-52)69-46/h11,18-21,23-30,32-48,52-56,58-66H,5-10,12-17H2,1-4H3/t18-,19+,20+,21-,23+,24-,25-,26+,27-,28-,29-,30-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50-,51-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C=C5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients