[(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate
PubChem CID: 11968517
Connections displayed (default: 10).
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| Topological Polar Surface Area | 328.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C56H92O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTPFJHABFWFHMU-HMRRMUOHSA-N |
| Fcsp3 | 0.9464285714285714 |
| Logs | -6.206 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.804 |
| Compound Name | [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1148.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1148.6 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1149.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.086533600000003 |
| Inchi | InChI=1S/C56H92O24/c1-23(72-53-50(48(69-10)39(60)24(2)73-53)80-52-45(66)43(64)41(62)36(78-52)22-70-51-44(65)42(63)40(61)35(21-57)77-51)31-13-14-32-30-12-11-28-19-29(15-17-55(28,6)33(30)16-18-56(31,32)7)76-37-20-34(67-8)46(26(4)71-37)79-54-49(75-27(5)58)47(68-9)38(59)25(3)74-54/h11,23-26,29-54,57,59-66H,12-22H2,1-10H3/t23?,24-,25-,26-,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-,54+,55+,56-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(C)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)OC(=O)C)OC)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)OC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients