(2R,6R)-2-methyl-3-methylidene-6-[(3R,4S,5S,7S,10S,12R,13R,14R,17R)-3,7,12-trihydroxy-4,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
PubChem CID: 163076433
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,6R)-2-methyl-3-methylidene-6-[(3R,4S,5S,7S,10S,12R,13R,14R,17R)-3,7,12-trihydroxy-4,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C29H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNVQVQLJUASNQK-YNBVVYNOSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -3.116 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.714 |
| Compound Name | (2R,6R)-2-methyl-3-methylidene-6-[(3R,4S,5S,7S,10S,12R,13R,14R,17R)-3,7,12-trihydroxy-4,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.396923000000002 |
| Inchi | InChI=1S/C29H44O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-22,26,30-31,33H,1,7-13H2,2-6H3,(H,34,35)/t15-,16-,17+,18-,19+,20+,21-,22+,26+,28+,29-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC[C@]2([C@H]1C[C@@H](C3=C2C(=O)[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)[C@@H](C)C(=O)O)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients