(2S,4S,5R,6R)-2-[(2R,4S,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5320750
Connections displayed (default: 10).
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| Topological Polar Surface Area | 376.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,4S,5R,6R)-2-[(2R,4S,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C51H82O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEWVZPOJXGTMPR-AJEGXBRESA-N |
| Fcsp3 | 0.9607843137254902 |
| Logs | -2.389 |
| Rotatable Bond Count | 12.0 |
| Logd | -1.046 |
| Compound Name | (2S,4S,5R,6R)-2-[(2R,4S,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.52 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1079.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.964096600000006 |
| Inchi | InChI=1S/C51H82O24/c1-19-7-12-51(75-44(19)73-47-41(65)38(62)34(58)29(17-54)69-47)20(2)31-26(74-51)14-25-23-6-5-21-13-22(8-10-49(21,3)24(23)9-11-50(25,31)4)66-48-43(72-46-40(64)37(61)33(57)28(16-53)68-46)42(35(59)30(18-55)70-48)71-45-39(63)36(60)32(56)27(15-52)67-45/h5,19-20,22-48,52-65H,6-18H2,1-4H3/t19-,20?,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?/m1/s1 |
| Smiles | C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O)O[C@H]8C([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9C([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients