(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 162973196
Connections displayed (default: 10).
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| Topological Polar Surface Area | 298.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C48H82O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWNFWOFLZPZAEZ-DMPXQCLMSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -2.806 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.449 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 946.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 946.55 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 947.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7961292000000055 |
| Inchi | InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-43-39(60)36(57)33(54)27(64-43)20-61-41-37(58)34(55)31(52)22(3)62-41)23-12-15-47(8)30(23)24(50)17-29-45(6)18-25(51)40(44(4,5)28(45)13-16-46(29,47)7)65-42-38(59)35(56)32(53)26(19-49)63-42/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,45-,46+,47+,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@](C)(CCC=C(C)C)[C@H]3CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)O)C)O)O)O)O)O)O |
| Nring | 7.0 |
| 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