(2S,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
PubChem CID: 163004937
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C36H62O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRIIDCOLNSFSHH-BETJSBSCSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.977 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.975 |
| Compound Name | (2S,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.439 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.255974600000004 |
| Inchi | InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,33-,34+,35+,36-/m0/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)O)C)C)O)C)O[C@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O)C |
| Nring | 5.0 |
| 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