1-[(2'S,3S,4'S,5R,10S,13R,14S,17R)-3-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
PubChem CID: 162932958
Connections displayed (default: 10).
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| Topological Polar Surface Area | 363.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | 1-[(2'S,3S,4'S,5R,10S,13R,14S,17R)-3-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C52H84O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLNMSZZSRDHOTQ-DVCGJBJLSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -3.16 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.12 |
| Compound Name | 1-[(2'S,3S,4'S,5R,10S,13R,14S,17R)-3-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1076.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1076.54 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1077.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6543702000000056 |
| Inchi | InChI=1S/C52H84O23/c1-7-26(56)28-16-22(2)52(75-28)15-14-49(5)25-8-9-31-48(4,24(25)10-13-50(49,52)6)12-11-32(51(31,20-54)21-55)72-45-41(66)38(63)36(61)30(71-45)19-68-46-42(34(59)27(57)18-67-46)74-47-43(39(64)35(60)29(17-53)70-47)73-44-40(65)37(62)33(58)23(3)69-44/h22-23,27-47,53-55,57-66H,7-21H2,1-6H3/t22-,23-,27-,28-,29-,30-,31+,32-,33-,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50+,52+/m0/s1 |
| Smiles | CCC(=O)[C@@H]1C[C@@H]([C@]2(O1)CC[C@@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H](CO7)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients