(1S,4S,4'S,5'S,6'R,7S,9S,14S,15S,19R,21R)-6'-cyclohexyl-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
PubChem CID: 162864210
Connections displayed (default: 10).
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,4S,4'S,5'S,6'R,7S,9S,14S,15S,19R,21R)-6'-cyclohexyl-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C44H68O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUJFGSBWDMADEI-SNCDAFNHSA-N |
| Fcsp3 | 0.7954545454545454 |
| Logs | -5.761 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.34 |
| Compound Name | (1S,4S,4'S,5'S,6'R,7S,9S,14S,15S,19R,21R)-6'-cyclohexyl-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.476 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 773.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.572405399999999 |
| Inchi | InChI=1S/C44H68O11/c1-25-13-12-14-28(4)44(48)24-37(50-8)27(3)19-34(44)42(47)52-33-20-32(18-17-26(2)40(25)53-38-21-36(49-7)39(46)30(6)51-38)54-43(22-33)23-35(45)29(5)41(55-43)31-15-10-9-11-16-31/h12-14,17,19,25,29-41,45-46,48H,9-11,15-16,18,20-24H2,1-8H3/t25-,29-,30-,32+,33-,34+,35-,36-,37-,38-,39-,40-,41-,43-,44+/m0/s1 |
| Smiles | C[C@H]1C=CC=C([C@@]2(C[C@@H](C(=C[C@@H]2C(=O)O[C@H]3C[C@@H](CC=C([C@H]1O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)O[C@]5(C3)C[C@@H]([C@@H]([C@H](O5)C6CCCCC6)C)O)C)OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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