(1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
PubChem CID: 163035483
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C48H72O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRYHPEOHTDJRCY-BTKKCQBZSA-N |
| Fcsp3 | 0.7291666666666666 |
| Logs | -5.688 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.299 |
| Compound Name | (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.497 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 857.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -9.127651085245905 |
| Inchi | InChI=1S/C48H72O13/c1-12-25(2)45-30(7)38(50)24-48(61-45)23-34-19-33(60-48)17-16-28(5)44(27(4)15-13-14-26(3)35-20-37(49)29(6)18-36(35)47(52)57-34)58-42-22-40(54-11)46(32(9)56-42)59-41-21-39(53-10)43(51)31(8)55-41/h13-16,18,20,25,27,30-34,38-46,49-51H,12,17,19,21-24H2,1-11H3/b15-13+,26-14+,28-16+/t25-,27-,30-,31-,32-,33+,34-,38-,39-,40-,41-,42-,43-,44-,45+,46-,48-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/C4=C(C=C(C(=C4)O)C)C(=O)O3)\C)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients