(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-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
PubChem CID: 44577836
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL469044, AKOS040763325, 132587-67-8, 3??,7??-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-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 | 5.3 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEUOCNAZOMRXEC-CLUCEYDQSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.756 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.637 |
| Compound Name | (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-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 Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.775569400000001 |
| Inchi | InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+/t20-,21-,22-,24+,25+,26+,29-,30+,31-/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)O)C=O)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: