(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11968796
Connections displayed (default: 10).
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| Topological Polar Surface Area | 399.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C57H93NO25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTYARJKFYSYAGC-MGYUSXJNSA-N |
| Fcsp3 | 0.9649122807017544 |
| Logs | -2.976 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.442 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1191.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1191.6 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1192.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.739888600000007 |
| Inchi | InChI=1S/C57H93NO25/c1-21-6-9-29-22(2)35-30(58(29)16-21)15-28-26-8-7-24-14-25(10-12-56(24,4)27(26)11-13-57(28,35)5)76-55-50(83-52-44(70)40(66)36(62)23(3)75-52)46(72)48(33(19-61)79-55)81-54-47(73)49(39(65)32(18-60)78-54)82-53-45(71)42(68)38(64)34(80-53)20-74-51-43(69)41(67)37(63)31(17-59)77-51/h7,21-23,25-55,59-73H,6,8-20H2,1-5H3/t21?,22?,23-,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?/m0/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]2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(C8N7CC(CC8)C)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients