Dysoxyhainanin A
PubChem CID: 25107863
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| Compound Synonyms | Dysoxyhainanin A, (1Z,3aR,5aR,5bS,7aS,10R,11aR,13aS,13bR)-1-[(formylamino)methylidene]-3,3,5a,5b,7a,10,13b-heptamethyl-2-oxo-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-10-carboxylic acid, CHEBI:65817, DTXSID401098971, 1050405-18-9, Q27134308, (1Z,3aR,5aR,5bS,7aS,10R,11aR,13aS,13bR)-1-(formamidomethylidene)-3,3,5a,5b,7a,10,13b-heptamethyl-2-oxo-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-10-carboxylic acid, (3I(2),4I(2),4a(2)I+/-,8I+/-,9I(2),10I+/-,13I+/-,14I(2),15Z)-15-[(Formylamino)methylene]-3,3a(2),4,4a(2),5a(2),6a(2)-hexahydro-3,4a(2),9,14,17,17-hexamethyl-16-oxobenzo[3,4]-18-norandrosta-3,5-diene-4a(2)-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1Z,3aR,5aR,5bS,7aS,10R,11aR,13aS,13bR)-1-(formamidomethylidene)-3,3,5a,5b,7a,10,13b-heptamethyl-2-oxo-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-10-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C31H45NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZTXYUVDEDOUDW-XYNNUCQCSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.146 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.273 |
| Compound Name | Dysoxyhainanin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 495.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.335 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 495.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.059064800000002 |
| Inchi | InChI=1S/C31H45NO4/c1-26(2)22-10-11-30(6)23(31(22,7)21(24(26)34)17-32-18-33)9-8-19-20-16-28(4,25(35)36)13-12-27(20,3)14-15-29(19,30)5/h8,17-18,20,22-23H,9-16H2,1-7H3,(H,32,33)(H,35,36)/b21-17+/t20-,22-,23-,27+,28+,29+,30+,31-/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(/C(=C/NC=O)/C(=O)C5(C)C)C)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Hainanense (Plant) Rel Props:Source_db:cmaup_ingredients