Charantoside Viii
PubChem CID: 23626325
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| Compound Synonyms | charantoside VIII, (3S,7S,8S,9R,10R,13R,14S,17R)-7-methoxy-17-((E,2R)-6-methoxy-6-methylhept-4-en-2-yl)-4,4,13,14-tetramethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthrene-9-carbaldehyde, (3S,7S,8S,9R,10R,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde, CHEMBL400959, 951646-24-5 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3S,7S,8S,9R,10R,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C38H62O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHJLMGVNNACJNJ-ZEKNHKQRSA-N |
| Fcsp3 | 0.868421052631579 |
| Logs | -4.538 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.179 |
| Compound Name | Charantoside Viii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.439 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 662.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.942311 |
| Inchi | InChI=1S/C38H62O9/c1-22(11-10-15-34(2,3)45-9)23-14-16-37(7)32-26(44-8)19-25-24(38(32,21-40)18-17-36(23,37)6)12-13-28(35(25,4)5)47-33-31(43)30(42)29(41)27(20-39)46-33/h10,15,19,21-24,26-33,39,41-43H,11-14,16-18,20H2,1-9H3/b15-10+/t22-,23-,24-,26+,27-,28+,29-,30+,31-,32+,33+,36-,37+,38-/m1/s1 |
| Smiles | C[C@H](C/C=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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)C=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all