(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101412377
Connections displayed (default: 10).
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| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C54H88O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVDBDONOCYLDQG-CJZOBJJFSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -3.553 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.904 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1056.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1056.59 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1057.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1088236000000045 |
| Inchi | InChI=1S/C54H88O20/c1-23(2)19-26-20-27(46(65-10)69-26)28-13-17-54(9)30-11-12-33-51(5,6)34(15-16-52(33,7)29(30)14-18-53(28,54)8)71-50-45(44(38(60)32(21-55)70-50)73-48-41(63)39(61)35(57)24(3)67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,24-29,31-50,55-64H,12-18,20-22H2,1-10H3/t24-,25-,26-,27-,28-,29-,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@]8([C@@H](CC[C@@]8(C7=CC[C@H]6C5(C)C)C)[C@@H]9C[C@@H](O[C@@H]9OC)C=C(C)C)C)C)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients