Perovskone B
PubChem CID: 70698061
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| Compound Synonyms | Perovskone B, (1R,4R,9R,11R,12S,16S,18R)-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),19-diene-21,22-dione, (1R,4R,9R,11R,12S,16S,18R)-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),19-diene-21,22-dione, CHEBI:69691, Q27138033 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,9R,11R,12S,16S,18R)-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),19-diene-21,22-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H40O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HBIBHELUGMKMMU-GHDDMMGFSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.893 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.136 |
| Compound Name | Perovskone B |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.571705200000002 |
| Inchi | InChI=1S/C30H40O4/c1-16(2)22-23(32)28-12-9-19-25(4,5)10-8-11-27(19)15-29(28)18(17(3)13-21(28)31)14-20-26(6,7)33-24(22)30(20,29)34-27/h13,16,18-20H,8-12,14-15H2,1-7H3/t18-,19-,20+,27-,28-,29-,30-/m1/s1 |
| Smiles | CC1=CC(=O)[C@@]23CC[C@H]4[C@@]5(CCCC4(C)C)C[C@@]26[C@@H]1C[C@@H]7[C@@]6(O5)C(=C(C3=O)C(C)C)OC7(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