Kenganthranol D
PubChem CID: 44421665
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| Compound Synonyms | kenganthranol D, (1R,19R)-10,14-dihydroxy-6,6,16,20,20-pentamethyl-15-(3-methylbut-2-enyl)-7,21,23-trioxahexacyclo(11.8.1.11,19.02,11.03,8.017,22)tricosa-2(11),4,9,13(22),14,16-hexaen-12-one, (1R,19R)-10,14-dihydroxy-6,6,16,20,20-pentamethyl-15-(3-methylbut-2-enyl)-7,21,23-trioxahexacyclo[11.8.1.11,19.02,11.03,8.017,22]tricosa-2(11),4,9,13(22),14,16-hexaen-12-one, CHEMBL375049 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,19R)-10,14-dihydroxy-6,6,16,20,20-pentamethyl-15-(3-methylbut-2-enyl)-7,21,23-trioxahexacyclo[11.8.1.11,19.02,11.03,8.017,22]tricosa-2(11),4,9,13(22),14,16-hexaen-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XBJUOMGRRJXLNS-PKKCWRPDSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.244 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.519 |
| Compound Name | Kenganthranol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.783628533333335 |
| Inchi | InChI=1S/C30H34O6/c1-14(2)8-9-16-15(3)18-12-21-29(6,7)36-30(35-21)24-17-10-11-28(4,5)34-20(17)13-19(31)22(24)27(33)23(25(18)30)26(16)32/h8,10-11,13,17,20-21,31-32H,9,12H2,1-7H3/t17?,20?,21-,30-/m1/s1 |
| Smiles | CC1=C2C[C@@H]3C(O[C@]4(C2=C(C(=C1CC=C(C)C)O)C(=O)C5=C4C6C=CC(OC6C=C5O)(C)C)O3)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients