Cornusalterin C
PubChem CID: 50994223
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| Compound Synonyms | Cornusalterin C, CHEBI:70111, (3beta,13alpha,14beta,17alpha,20S,23E)-25-methoxylanost-23-en-3-ol, (3S,5R,8R,9S,10R,13S,14R,17S)-17-((E,2S)-6-methoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, (3S,5R,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,8R,9S,10R,13S,14R,17S)-17-((E,2S)-6-methoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, Q27138450 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5R,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C31H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHAJUDPVPSLOAM-FJDYEYILSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -6.547 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.078 |
| Compound Name | Cornusalterin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 458.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.929880200000001 |
| Inchi | InChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25-,26-,29+,30-,31+/m0/s1 |
| Smiles | C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[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 Cornus Walteri (Plant) Rel Props:Source_db:cmaup_ingredients