(2S,3R,4S,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[[(2S,3S,5S,8S,9S,10R,12R,13R,14S,17R)-2,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162907450
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4S,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[[(2S,3S,5S,8S,9S,10R,12R,13R,14S,17R)-2,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C42H72O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTJZMSTVPKBWKB-FAAMEIDGSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.099 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.086 |
| Compound Name | (2S,3R,4S,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[[(2S,3S,5S,8S,9S,10R,12R,13R,14S,17R)-2,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 801.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.061548800000005 |
| Inchi | InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-14-41(7)28(21)22(45)16-27-39(5)17-23(46)35(38(3,4)26(39)12-15-40(27,41)6)56-37-34(32(50)30(48)25(19-44)54-37)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37-,39+,40+,41+,42+/m1/s1 |
| Smiles | CC(=CCC[C@@](C)([C@@H]1CC[C@]2([C@@H]1[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@@]3(C[C@@H]([C@H](C4(C)C)O[C@@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)O)C)C)O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients