O10-Natafuranamine
PubChem CID: 53316924
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| Compound Synonyms | O10-Natafuranamine, CHEMBL1651043, CHEBI:70422, N-((1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-((1S)-1-(dimethylamino)ethyl)-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo(13.3.2.01,14.03,11.06,10)icosa-3,17-dien-16-yl)benzamide, N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide, BDBM50335585, Q27138760 |
|---|---|
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | N-[(1S,6R,7S,8R,10S,11R,13S,14R,15S,16S)-7-[(1S)-1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-16-yl]benzamide |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 3.7 |
| Molecular Formula | C33H46N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBMFMDSVTBIJPB-CKTRUMDJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.814 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.321 |
| Compound Name | O10-Natafuranamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.346 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6512403538461555 |
| Inchi | InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)/t20-,23+,24-,25+,26-,27-,28-,30+,31+,32-,33+/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2C[C@@H]([C@H]4[C@@]5(CO[C@@]4(C3)C=C[C@@H]5NC(=O)C6=CC=CC=C6)C)O)C)C)O)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nagarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients