(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162818418
Connections displayed (default: 10).
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| Topological Polar Surface Area | 414.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C57H94O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVDFCNHHYJDZOS-SWGCUWBJSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.632 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.753 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1210.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1210.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1211.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.008882400000007 |
| Inchi | InChI=1S/C57H94O27/c1-21-8-11-57(74-19-21)22(2)35-31(84-57)13-28-26-7-6-25-12-30(29(62)14-56(25,5)27(26)9-10-55(28,35)4)76-52-44(71)41(68)47(34(18-61)79-52)81-54-49(83-53-43(70)40(67)37(64)32(16-59)77-53)48(38(65)33(17-60)78-54)82-50-45(72)46(24(15-58)20-73-50)80-51-42(69)39(66)36(63)23(3)75-51/h21-54,58-72H,6-20H2,1-5H3/t21-,22+,23+,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+,52-,53+,54+,55+,56+,57-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[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](CO9)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)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 | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphnopsis Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Macropoda (Plant) Rel Props:Source_db:cmaup_ingredients