(23E)-3Beta-Hydroxy-7Beta,25-Dimethoxycucurbita-5,23-Dien-19-Al
PubChem CID: 11295008
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| Compound Synonyms | 85372-69-6, (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-7-methoxy-17-((E,2R)-6-methoxy-6-methylhept-4-en-2-yl)-4,4,13,14-tetramethyl-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)-3-hydroxy-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde, HDMCD cpd, CHEMBL251909, AKOS040763323, 3??-Hydroxy-7??,25-dimethoxycucurbita-5,23-dien-19-al, (23E)-3beta-hydroxy-7beta,25-dimethoxycucurbita-5,23-dien-19-al |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJZHRGIIKCKCRF-NUDRNVDMSA-N |
| Fcsp3 | 0.84375 |
| Logs | -5.522 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.843 |
| Compound Name | (23E)-3Beta-Hydroxy-7Beta,25-Dimethoxycucurbita-5,23-Dien-19-Al |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.136736800000003 |
| Inchi | InChI=1S/C32H52O4/c1-21(11-10-15-28(2,3)36-9)22-14-16-31(7)27-25(35-8)19-24-23(12-13-26(34)29(24,4)5)32(27,20-33)18-17-30(22,31)6/h10,15,19-23,25-27,34H,11-14,16-18H2,1-9H3/b15-10+/t21-,22-,23-,25+,26+,27+,30-,31+,32-/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)OC)C=O)C)C |
| Nring | 4.0 |
| 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