(1R,4S,9S,11S,12R,16R,17R)-17-hydroxy-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: 155529916
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| Compound Synonyms | CHEMBL4463829 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,9S,11S,12R,16R,17R)-17-hydroxy-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 | 3.1 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YLHOIFBEXOINQR-YQQGFUMRSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.859 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.228 |
| Compound Name | (1R,4S,9S,11S,12R,16R,17R)-17-hydroxy-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 | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6817990000000025 |
| Inchi | InChI=1S/C30H40O5/c1-15(2)19-23(33)27-12-9-18-25(4,5)10-8-11-28(18)14-29(27)20(16(3)17(31)13-27)21(32)22-26(6,7)34-24(19)30(22,29)35-28/h15,18,21-22,32H,8-14H2,1-7H3/t18-,21-,22+,27-,28-,29-,30-/m0/s1 |
| Smiles | CC1=C2[C@@H]([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)O |
| 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