Blepharodol
PubChem CID: 53326085
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| Compound Synonyms | Blepharodol, CHEMBL1651348, methyl (2S,4aS,6aR,6aR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,8-dioxo-4,5,6,6b,7,13,14,14b-octahydro-1H-picene-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S,4aS,6aR,6aR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,8-dioxo-4,5,6,6b,7,13,14,14b-octahydro-1H-picene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWTGNLXWDMHZOI-QYOTWRPRSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.455 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.987 |
| Compound Name | Blepharodol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.778726133333335 |
| Inchi | InChI=1S/C30H40O6/c1-16-23-17(12-19(32)24(16)34)27(3)9-11-30(6)21-14-28(4,25(35)36-7)22(33)15-26(21,2)8-10-29(30,5)20(27)13-18(23)31/h12,20-21,32,34H,8-11,13-15H2,1-7H3/t20?,21-,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | CC1=C2C(=O)CC3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](C(=O)C5)(C)C(=O)OC)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all