(1S,2'R,3'S,4R,7S,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9-hydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
PubChem CID: 162941009
Connections displayed (default: 10).
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| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2'R,3'S,4R,7S,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9-hydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C42H64O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAJDUHQNQRQATN-MAMUBCSZSA-N |
| Fcsp3 | 0.7380952380952381 |
| Logs | -5.454 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.174 |
| Compound Name | (1S,2'R,3'S,4R,7S,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9-hydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.45 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 728.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.233276800000002 |
| Inchi | InChI=1S/C42H64O10/c1-11-24(2)39-27(5)17-18-41(52-39)22-32-20-31(51-41)16-15-26(4)38(50-36-21-34(46-9)37(43)30(8)48-36)25(3)13-12-14-29(7)42(45)23-35(47-10)28(6)19-33(42)40(44)49-32/h12-15,17-19,24-25,27,30-39,43,45H,11,16,20-23H2,1-10H3/b13-12+,26-15+,29-14+/t24-,25-,27-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39+,41+,42+/m0/s1 |
| Smiles | CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/[C@@]4(C[C@@H](C(=C[C@H]4C(=O)O3)C)OC)O)\C)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)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