(5R,10S,13R,16R,19S)-10-[(4S,5S)-4-[(4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one
PubChem CID: 5318858
Connections displayed (default: 10).
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| Topological Polar Surface Area | 363.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (5R,10S,13R,16R,19S)-10-[(4S,5S)-4-[(4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C53H84O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKFRAIRVSPMCCP-KOBUFGSOSA-N |
| Fcsp3 | 0.9433962264150944 |
| Logs | -3.185 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.191 |
| Compound Name | (5R,10S,13R,16R,19S)-10-[(4S,5S)-4-[(4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1088.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1088.54 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1089.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.774038400000006 |
| Inchi | InChI=1S/C53H84O23/c1-21-30(58)33(61)36(64)42(69-21)75-40-38(73-45-39(35(63)32(60)25(19-55)71-45)74-43-37(65)34(62)31(59)24(18-54)70-43)23(57)20-68-44(40)72-28-10-11-48(4)26(47(28,2)3)9-12-49(5)27(48)17-22(56)29-41-52(8,67)51(7)14-16-53(41,46(66)76-51)15-13-50(29,49)6/h21-28,30-40,42-45,54-65,67H,9-20H2,1-8H3/t21-,22+,23-,24?,25+,26?,27?,28-,30?,31+,32?,33+,34?,35-,36+,37+,38-,39?,40?,42-,43-,44?,45?,48-,49+,50?,51?,52-,53?/m0/s1 |
| Smiles | C[C@H]1C([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@H](COC2O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C[C@H](C6=C7[C@](C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C([C@H](C([C@H](O9)CO)O)O)O[C@H]1[C@@H](C([C@@H](C(O1)CO)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients