3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-methoxy-17-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
PubChem CID: 145965719
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| Compound Synonyms | CHEMBL4211056 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-methoxy-17-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C35H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPCQOGKSNGUIOJ-WRFHIKTESA-N |
| Fcsp3 | 0.8 |
| Logs | -5.254 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.493 |
| Compound Name | 3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-methoxy-17-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.910222000000001 |
| Inchi | InChI=1S/C35H54O7/c1-21(2)16-23(40-8)17-22(3)24-12-13-34(7)31-27(41-9)18-26-25(35(31,20-36)15-14-33(24,34)6)10-11-28(32(26,4)5)42-30(39)19-29(37)38/h16,18,20,22-25,27-28,31H,10-15,17,19H2,1-9H3,(H,37,38)/t22-,23-,24-,25-,27+,28+,31+,33-,34+,35-/m1/s1 |
| Smiles | C[C@H](C[C@@H](C=C(C)C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)OC(=O)CC(=O)O)OC)C=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients