(2S,3R,4S,5S,6R)-2-[[(4bS,7S,8aR)-4,7-dihydroxy-2-[(2S)-1-hydroxypropan-2-yl]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 24879399
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| Compound Synonyms | CHEMBL523355 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(4bS,7S,8aR)-4,7-dihydroxy-2-[(2S)-1-hydroxypropan-2-yl]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C26H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IACPYMAYLYRWCN-VXAYKVKJSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.375 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.387 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(4bS,7S,8aR)-4,7-dihydroxy-2-[(2S)-1-hydroxypropan-2-yl]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8497585428571433 |
| Inchi | InChI=1S/C26H40O9/c1-12(10-27)14-9-13-5-6-16-25(2,3)17(29)7-8-26(16,4)18(13)20(31)23(14)35-24-22(33)21(32)19(30)15(11-28)34-24/h9,12,15-17,19,21-22,24,27-33H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,19-,21+,22-,24+,26+/m1/s1 |
| Smiles | C[C@H](CO)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all