[(2R,3R,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
PubChem CID: 21603529
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| Compound Synonyms | CHEMBL449950 |
|---|---|
| Topological Polar Surface Area | 559.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 97.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2610.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 39.0 |
| Iupac Name | [(2R,3R,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | -7.2 |
| Molecular Formula | C62H100O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICBHBSRUQCOAJI-OOOQUJMTSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -2.257 |
| Rotatable Bond Count | 24.0 |
| Logd | -1.492 |
| Compound Name | [(2R,3R,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1404.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1404.6 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1405.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 39.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.452671400000009 |
| Inchi | InChI=1S/C62H100O35/c1-21(19-85-55-47(81)43(77)39(73)31(14-63)89-55)5-8-36(71)87-30-12-26-24-7-6-23-11-29(27(69)13-62(23,4)25(24)9-10-61(26,3)37(30)22(2)68)88-57-49(83)45(79)51(35(18-67)93-57)94-60-54(53(42(76)34(17-66)92-60)96-56-46(80)38(72)28(70)20-86-56)97-59-50(84)52(41(75)33(16-65)91-59)95-58-48(82)44(78)40(74)32(15-64)90-58/h6,21,24-35,37-60,63-67,69-70,72-84H,5,7-20H2,1-4H3/t21-,24-,25+,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+/m1/s1 |
| Smiles | C[C@H](CCC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@H]([C@@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)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)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all