Seco-Coccinic Acid C
PubChem CID: 44585545
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| Compound Synonyms | SECO-COCCINIC ACID C, 3-((3R,3AR,5as,6S,7S,9BR)-3-((2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,5H,5ah,6H,7H,8H,9BH-cyclopenta(a)naphthalen-6-yl)propanoate, 3-[(3R,3AR,5as,6S,7S,9BR)-3-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,5H,5ah,6H,7H,8H,9BH-cyclopenta[a]naphthalen-6-yl]propanoate, CHEMBL519580 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3R,3aR,5aR,6S,7S,9bR)-3-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUOXENRTLGLVCZ-HGFRCQJKSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.793 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.25 |
| Compound Name | Seco-Coccinic Acid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.139502000000001 |
| Inchi | InChI=1S/C30H48O4/c1-19(2)22-9-10-25-24(28(22,6)14-13-26(32)33)12-16-29(7)23(11-15-30(25,29)8)20(3)17-21(31)18-27(4,5)34/h10,20,22-24,34H,1,9,11-18H2,2-8H3,(H,32,33)/t20-,22+,23-,24+,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all