(1S,2R,4aS,4bR,5'R,6aR,8R,9R,10aR,10bR)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,9-dihydroxy-4a,4b,7,7,10a-pentamethyl-5'-[(2S,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]spiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-oxolane]-2'-one
PubChem CID: 163027674
Connections displayed (default: 10).
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| Topological Polar Surface Area | 324.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (1S,2R,4aS,4bR,5'R,6aR,8R,9R,10aR,10bR)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,9-dihydroxy-4a,4b,7,7,10a-pentamethyl-5'-[(2S,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]spiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-oxolane]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C48H78O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZMXBCBIDYFYHY-AEHOCZSMSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.716 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.338 |
| Compound Name | (1S,2R,4aS,4bR,5'R,6aR,8R,9R,10aR,10bR)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,9-dihydroxy-4a,4b,7,7,10a-pentamethyl-5'-[(2S,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]spiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-oxolane]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 974.509 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 974.509 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 975.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.219518400000005 |
| Inchi | InChI=1S/C48H78O20/c1-19(20(2)62-40-36(59)33(56)30(53)25(17-49)64-40)24-16-48(43(61)66-24)14-13-46(7)22(38(48)60)9-10-28-45(6)15-23(51)39(44(4,5)27(45)11-12-47(28,46)8)68-42-37(34(57)31(54)26(18-50)65-42)67-41-35(58)32(55)29(52)21(3)63-41/h9,19-21,23-42,49-60H,10-18H2,1-8H3/t19-,20+,21-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41-,42-,45-,46+,47+,48+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H](C[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@]7([C@H]6O)C[C@@H](OC7=O)[C@@H](C)[C@@H](C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Peregrinum (Plant) Rel Props:Source_db:cmaup_ingredients