(1R,4S,9S,11S,12R,16R)-5,5,15,15,19-pentamethyl-23-propan-2-yl-14,24-dioxaheptacyclo[11.8.2.19,12.01,11.04,9.011,18.012,16]tetracosa-13(23),18-diene-20,22-dione
PubChem CID: 155549130
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4534852 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,9S,11S,12R,16R)-5,5,15,15,19-pentamethyl-23-propan-2-yl-14,24-dioxaheptacyclo[11.8.2.19,12.01,11.04,9.011,18.012,16]tetracosa-13(23),18-diene-20,22-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H40O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBPYDFASTXQYSF-FERMDONQSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.198 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.695 |
| Compound Name | (1R,4S,9S,11S,12R,16R)-5,5,15,15,19-pentamethyl-23-propan-2-yl-14,24-dioxaheptacyclo[11.8.2.19,12.01,11.04,9.011,18.012,16]tetracosa-13(23),18-diene-20,22-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2819052000000015 |
| Inchi | InChI=1S/C30H40O4/c1-16(2)22-23(32)27-12-9-20-25(4,5)10-8-11-28(20)15-29(27)18(17(3)19(31)14-27)13-21-26(6,7)33-24(22)30(21,29)34-28/h16,20-21H,8-15H2,1-7H3/t20-,21+,27-,28-,29-,30-/m0/s1 |
| Smiles | CC1=C2C[C@H]3[C@]45[C@@]26C[C@@]7(O4)CCCC([C@@H]7CC[C@]6(CC1=O)C(=O)C(=C5OC3(C)C)C(C)C)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Hydrangea (Plant) Rel Props:Source_db:cmaup_ingredients