(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20S,24S)-6'-[(2S)-butan-2-yl]-4',24-dihydroxy-12-[(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',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
PubChem CID: 162910943
Connections displayed (default: 10).
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| Topological Polar Surface Area | 187.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20S,24S)-6'-[(2S)-butan-2-yl]-4',24-dihydroxy-12-[(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',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C48H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTEKSHMTSRFZPC-ZZZOEGKHSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -5.346 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.672 |
| Compound Name | (1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20S,24S)-6'-[(2S)-butan-2-yl]-4',24-dihydroxy-12-[(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',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 889.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.3128518000000025 |
| Inchi | InChI=1S/C48H72O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-30,32-39,41-45,49,51,53H,11,16,18-23H2,1-10H3/b13-12+,26-15+,31-14+/t24-,25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,41-,42-,43+,44-,45+,47-,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/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O)C |
| Nring | 7.0 |
| 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