16beta-(4'-methyl-5'-O-beta-D-glucopyranosyl-pentanoxy)-pregn-5-en-3beta-ol-20-one 3-O-alpha-L-rhamnopyranosyl-(1-2)-[alpha-L-rhamnopyranosyl-(1-4)]-beta-D-glucopyranoside
PubChem CID: 52931514
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| Compound Synonyms | Hypoglaucin G, 16beta-(4'-methyl-5'-O-beta-D-glucopyranosyl-pentanoxy)-pregn-5-en-3beta-ol-20-one 3-O-alpha-L-rhamnopyranosyl-(1-2)-[alpha-L-rhamnopyranosyl-(1-4)]-beta-D-glucopyranoside, 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-16-(4'-methyl-5'-O-beta-D-glucopyranosyloxy-pentanoyl)-pregn-5-en-3beta,16beta-diol-20-one, LMST02030221 |
|---|---|
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C51H82O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJBSJPFDQZUALV-OVCVUDTOSA-N |
| Fcsp3 | 0.9215686274509804 |
| Logs | -3.067 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.38 |
| Compound Name | 16beta-(4'-methyl-5'-O-beta-D-glucopyranosyl-pentanoxy)-pregn-5-en-3beta-ol-20-one 3-O-alpha-L-rhamnopyranosyl-(1-2)-[alpha-L-rhamnopyranosyl-(1-4)]-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1062.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1062.52 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1063.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.005702800000005 |
| Inchi | InChI=1S/C51H82O23/c1-20(19-66-46-40(62)39(61)36(58)30(17-52)71-46)7-10-32(55)70-29-16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,6)33(29)21(2)54)69-49-45(74-48-42(64)38(60)35(57)23(4)68-48)43(65)44(31(18-53)72-49)73-47-41(63)37(59)34(56)22(3)67-47/h8,20,22-23,25-31,33-49,52-53,56-65H,7,9-19H2,1-6H3/t20?,22?,23?,25-,26+,27-,28-,29-,30?,31?,33-,34-,35-,36+,37?,38?,39-,40?,41+,42-,43-,44+,45?,46+,47-,48-,49+,50-,51-/m0/s1 |
| Smiles | CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6C(=O)C)OC(=O)CCC(C)CO[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)C)C)O[C@H]8[C@H](C([C@H](C(O8)C)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients