Marianoside B
PubChem CID: 11671631
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| Compound Synonyms | Marianoside B, CHEBI:66675, 24-methylene-lanoesta-8(9)-ene 3-O-beta-D-glucopyranoside, (3beta)-24-methylidenelanost-8-en-3-yl beta-D-glucopyranoside, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)oxane-3,4,5-triol, Q27135295, 24-Methylene-lanoesta-8(9)-ene 3-O-b-D-glucopyranoside, 24-Methylene-lanoesta-8(9)-ene 3-O-I2-D-glucopyranoside, 886437-21-4 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C37H62O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHOVCZWDVRTEJJ-SAMWAVPASA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -5.34 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.279 |
| Compound Name | Marianoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 602.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.995461400000002 |
| Inchi | InChI=1S/C37H62O6/c1-21(2)22(3)10-11-23(4)24-14-18-37(9)26-12-13-28-34(5,6)29(16-17-35(28,7)25(26)15-19-36(24,37)8)43-33-32(41)31(40)30(39)27(20-38)42-33/h21,23-24,27-33,38-41H,3,10-20H2,1-2,4-9H3/t23-,24-,27-,28+,29+,30-,31+,32-,33+,35-,36-,37+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients