(2R,3R,4S,5S,6R)-2-[[(2S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 24879397
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| Compound Synonyms | CHEMBL503787 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C32H50O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCIQZURWKWOKHQ-SGSUROKZSA-N |
| Fcsp3 | 0.8125 |
| Logs | -2.741 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.357 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.32 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 658.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.624997339130437 |
| Inchi | InChI=1S/C32H50O14/c1-13(10-33)15-9-14-5-6-18-31(2,3)19(45-29-26(41)24(39)21(36)16(11-34)43-29)7-8-32(18,4)20(14)23(38)28(15)46-30-27(42)25(40)22(37)17(12-35)44-30/h9,13,16-19,21-22,24-27,29-30,33-42H,5-8,10-12H2,1-4H3/t13-,16-,17-,18+,19+,21-,22-,24+,25+,26-,27-,29+,30+,32+/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@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| 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