(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-7-(2-hydroxypropan-2-yl)-8-(3-methoxy-3-oxopropyl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid
PubChem CID: 122181862
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| Compound Synonyms | CHEMBL3593376 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-7-(2-hydroxypropan-2-yl)-8-(3-methoxy-3-oxopropyl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCNMBVWNRNOIJC-MGZGJEIFSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -4.501 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.283 |
| Compound Name | (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-7-(2-hydroxypropan-2-yl)-8-(3-methoxy-3-oxopropyl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.158964000000003 |
| Inchi | InChI=1S/C31H48O5/c1-19(10-9-11-20(2)28(33)34)22-14-16-30(6)23-12-13-26(29(4,5)35)31(7,17-15-27(32)36-8)25(23)18-24(30)21(22)3/h11,18-19,22-24,26,35H,3,9-10,12-17H2,1-2,4-8H3,(H,33,34)/b20-11-/t19-,22-,23-,24+,26+,30+,31-/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@]2([C@@H]3CC[C@H]([C@](C3=C[C@H]2C1=C)(C)CCC(=O)OC)C(C)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients