(1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-cyclohexyl-4',7,15-trihydroxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
PubChem CID: 162818219
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-cyclohexyl-4',7,15-trihydroxy-5',6,14,16-tetramethylspiro[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 | C35H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMCIBZKHUIIKIJ-AMJYOPDRSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.56 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.351 |
| Compound Name | (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-cyclohexyl-4',7,15-trihydroxy-5',6,14,16-tetramethylspiro[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 | 580.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.865238685714289 |
| Inchi | InChI=1S/C35H48O7/c1-21-10-8-9-13-26-17-30(36)23(3)16-29(26)34(39)40-28-18-27(15-14-22(2)32(21)38)41-35(19-28)20-31(37)24(4)33(42-35)25-11-6-5-7-12-25/h8-10,13-14,16-17,21,24-25,27-28,31-33,36-38H,5-7,11-12,15,18-20H2,1-4H3/b10-8+,13-9+,22-14+/t21-,24-,27+,28-,31-,32-,33-,35-/m0/s1 |
| Smiles | C[C@H]1/C=C/C=C/C2=C(C=C(C(=C2)O)C)C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]4(C3)C[C@@H]([C@@H]([C@H](O4)C5CCCCC5)C)O |
| 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