(2S)-2-[(3S,5R,8R,9S,10S,13R,14R,17S)-3-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-ene-1,2-diol
PubChem CID: 162860127
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-2-[(3S,5R,8R,9S,10S,13R,14R,17S)-3-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-ene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHWSMQHJFMAATF-DSHMRAQASA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.446 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.328 |
| Compound Name | (2S)-2-[(3S,5R,8R,9S,10S,13R,14R,17S)-3-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-ene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.349900400000002 |
| Inchi | InChI=1S/C30H52O4/c1-20(2)8-7-14-30(34,19-32)22-11-15-27(5)21(22)9-10-24-28(27,6)16-12-23-26(3,4)25(33)13-17-29(23,24)18-31/h8,21-25,31-34H,7,9-19H2,1-6H3/t21-,22+,23+,24+,25+,27-,28-,29-,30-/m1/s1 |
| Smiles | CC(=CCC[C@@](CO)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)CO)C)C)O)C |
| Nring | 4.0 |
| 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