(3S,3aR,4aS,6aR,7R,9aS,9bS)-Decahydro-7-[(1R,4Z)-6-methoxy-1,5-dimethyl-6-oxo-4-hexen-1-yl]-6a,9a-dimethyl-3-(1-methylethenyl)-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid
PubChem CID: 102317275
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| Compound Synonyms | DTXSID601098589, (3S,3aR,4aS,6aR,7R,9aS,9bS)-Decahydro-7-[(1R,4Z)-6-methoxy-1,5-dimethyl-6-oxo-4-hexen-1-yl]-6a,9a-dimethyl-3-(1-methylethenyl)-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid, 212830-20-1 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(Z,2R)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVXMRCQSVUIHRC-YAPQMYKGSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -5.384 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.968 |
| Compound Name | (3S,3aR,4aS,6aR,7R,9aS,9bS)-Decahydro-7-[(1R,4Z)-6-methoxy-1,5-dimethyl-6-oxo-4-hexen-1-yl]-6a,9a-dimethyl-3-(1-methylethenyl)-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.767070200000001 |
| Inchi | InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-/t21-,23+,24-,25+,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients