(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
PubChem CID: 162997321
Connections displayed (default: 10).
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| Topological Polar Surface Area | 150.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C41H62O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCZBRPIPDMZWDL-SBOYCXMOSA-N |
| Fcsp3 | 0.7560975609756098 |
| Logs | -5.121 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.704 |
| Compound Name | (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.429 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 730.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.7760032000000034 |
| Inchi | InChI=1S/C41H62O11/c1-10-22(2)38-27(7)33(43)20-40(52-38)19-30-17-29(51-40)15-14-24(4)37(50-35-18-34(47-9)36(44)28(8)48-35)23(3)12-11-13-26(6)41(46)21-32(42)25(5)16-31(41)39(45)49-30/h11-14,16,22-23,27-31,33-38,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,26-13+/t22-,23-,27-,28-,29+,30-,31-,33-,34-,35-,36-,37-,38+,40-,41+/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(/[C@@]4(CC(=O)C(=C[C@H]4C(=O)O3)C)O)\C)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O)C |
| Nring | 5.0 |
| 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