26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23(S)-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside
PubChem CID: 52931423
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| Compound Synonyms | 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23(S)-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside, 3-O-(Glcb1-3(Rhaa1-2)Glcb)-26-O-(Glcb)-23S-methoxy-(25R)-furosta-5,20(22)-dien-3beta,26-diol, LMST01070006 |
|---|---|
| Topological Polar Surface Area | 355.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(3S,5R)-3-methoxy-5-methyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C53H88O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBEWFQBRZYAFPE-YLHQKFOPSA-N |
| Fcsp3 | 0.9245283018867924 |
| Logs | -2.939 |
| Rotatable Bond Count | 19.0 |
| Logd | 2.055 |
| Compound Name | 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23(S)-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1092.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1092.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1093.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.307536800000001 |
| Inchi | InChI=1S/C53H88O23/c1-8-28-32(69-23(3)31(67-7)15-22(2)21-68-48-43(64)41(62)37(58)33(18-54)72-48)17-30-27-10-9-25-16-26(11-13-52(25,5)29(27)12-14-53(28,30)6)71-51-47(76-49-44(65)40(61)36(57)24(4)70-49)46(39(60)35(20-56)74-51)75-50-45(66)42(63)38(59)34(19-55)73-50/h9,22,24,26-51,54-66H,3,8,10-21H2,1-2,4-7H3/t22-,24?,26+,27-,28+,29+,30+,31+,32+,33?,34?,35?,36+,37-,38-,39-,40?,41+,42+,43?,44+,45?,46+,47?,48-,49+,50+,51-,52+,53-/m1/s1 |
| Smiles | CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)OC(=C)[C@H](C[C@@H](C)CO[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients