(1S,2'R,3'S,10E,12E,14S,15S,16E,19R,21S)-2'-cyclohexyl-7,15-dihydroxy-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,6'-2,3-dihydropyran]-3-one
PubChem CID: 45276503
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| Compound Synonyms | CHEMBL2227747, CHEBI:198340, (1S,2'R,3'S,10E,12E,14S,15S,16E,19R,21S)-2'-cyclohexyl-7,15-dihydroxy-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,6'-2,3-dihydropyran]-3-one |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2'R,3'S,10E,12E,14S,15S,16E,19R,21S)-2'-cyclohexyl-7,15-dihydroxy-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,6'-2,3-dihydropyran]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C35H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRVQPMQMSRMJNS-KGHUUUROSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.878 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.67 |
| Compound Name | (1S,2'R,3'S,10E,12E,14S,15S,16E,19R,21S)-2'-cyclohexyl-7,15-dihydroxy-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,6'-2,3-dihydropyran]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -8.19082408292683 |
| Inchi | InChI=1S/C35H46O6/c1-22-10-8-9-13-27-19-31(36)25(4)18-30(27)34(38)39-29-20-28(15-14-23(2)32(22)37)40-35(21-29)17-16-24(3)33(41-35)26-11-6-5-7-12-26/h8-10,13-14,16-19,22,24,26,28-29,32-33,36-37H,5-7,11-12,15,20-21H2,1-4H3/b10-8+,13-9+,23-14+/t22-,24-,28+,29-,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[C@@H]([C@H](O4)C5CCCCC5)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