Macrocarpin A
PubChem CID: 53322156
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| Compound Synonyms | Macrocarpin A, CHEMBL1651347 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S,4aS,6aR,6aR,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,8-dioxo-4,5,6,6b,7,13,14,14b-octahydro-1H-picene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C30H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDKFCMZNYZMXRF-QYOTWRPRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.678 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.614 |
| Compound Name | Macrocarpin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 510.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.569287400000001 |
| Inchi | InChI=1S/C30H38O7/c1-26-7-9-29(4)20-12-18(32)23-16(15-31)24(35)19(33)11-17(23)27(20,2)8-10-30(29,5)21(26)13-28(3,22(34)14-26)25(36)37-6/h11,15,20-21,33,35H,7-10,12-14H2,1-6H3/t20?,21-,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(C4CC(=O)C5=C(C(=C(C=C5[C@@]4(CC[C@]3([C@@H]1C[C@](C(=O)C2)(C)C(=O)OC)C)C)O)O)C=O)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