(Z,6R)-6-[(2R,4aS,4bR,7S,8S,9aR)-8-(2-carboxyethyl)-9a-methoxy-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,4b,5,6,7-hexahydro-2H-fluoren-2-yl]-2-methylhept-2-enoic acid
PubChem CID: 122181863
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| Compound Synonyms | CHEMBL3593377 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6R)-6-[(2R,4aS,4bR,7S,8S,9aR)-8-(2-carboxyethyl)-9a-methoxy-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,4b,5,6,7-hexahydro-2H-fluoren-2-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C31H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMLMBVXIKUMQQI-CZVPGSGVSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.654 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.926 |
| Compound Name | (Z,6R)-6-[(2R,4aS,4bR,7S,8S,9aR)-8-(2-carboxyethyl)-9a-methoxy-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,4b,5,6,7-hexahydro-2H-fluoren-2-yl]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.436264800000002 |
| Inchi | InChI=1S/C31H46O5/c1-19(2)24-12-13-25-26(29(24,6)16-15-27(32)33)18-31(36-8)22(5)23(14-17-30(25,31)7)20(3)10-9-11-21(4)28(34)35/h11,18,20,23-25H,1,5,9-10,12-17H2,2-4,6-8H3,(H,32,33)(H,34,35)/b21-11-/t20-,23-,24+,25-,29+,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@]2(C1=C)OC)(C)CCC(=O)O)C(=C)C)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