(3S,8S,9R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,8,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 25016915
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| Compound Synonyms | CHEMBL468165 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,8S,9R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,8,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNIOCWIESUAIEQ-HVVQIFGZSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.518 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.899 |
| Compound Name | (3S,8S,9R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,8,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.756214400000001 |
| Inchi | InChI=1S/C30H48O2/c1-20(10-9-16-26(2,3)32)21-15-17-30(8)24-13-11-22-23(12-14-25(31)27(22,4)5)28(24,6)18-19-29(21,30)7/h9,11,13,16,20-21,24-25,31-32H,10,12,14-15,17-19H2,1-8H3/b16-9+/t20-,21-,24-,25+,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C=CC4=C3CC[C@@H](C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Balsamina (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Momordica Cymbalaria (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Reference: