methyl (2R,4aS,6aS,6bS,14aS,14bS)-9-formyl-10,11-dihydroxy-2,4a,6a,6b,14a-pentamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
PubChem CID: 162915688
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2R,4aS,6aS,6bS,14aS,14bS)-9-formyl-10,11-dihydroxy-2,4a,6a,6b,14a-pentamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTSMNIMXMILUTB-SNRVRTNWSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.802 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.693 |
| Compound Name | methyl (2R,4aS,6aS,6bS,14aS,14bS)-9-formyl-10,11-dihydroxy-2,4a,6a,6b,14a-pentamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.177856942857145 |
| Inchi | InChI=1S/C30H38O5/c1-26-11-12-27(2,25(34)35-6)16-23(26)29(4)10-8-21-19-15-22(32)24(33)20(17-31)18(19)7-9-28(21,3)30(29,5)14-13-26/h7-9,15,17,23,32-33H,10-14,16H2,1-6H3/t23-,26+,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@@H]1[C@@]3(CC=C4C5=CC(=C(C(=C5C=C[C@]4([C@]3(CC2)C)C)C=O)O)O)C)(C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sageretia Thea (Plant) Rel Props:Source_db:cmaup_ingredients