(3R)-N-[(3R,6R,9R,12S,15R,18R,19R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
PubChem CID: 163031982
Connections displayed (default: 10).
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| Topological Polar Surface Area | 349.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R)-N-[(3R,6R,9R,12S,15R,18R,19R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C41H74N10O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQMLIVBQFXSJNR-OMWJTVCHSA-N |
| Fcsp3 | 0.7804878048780488 |
| Logs | -0.79 |
| Rotatable Bond Count | 21.0 |
| Logd | 0.978 |
| Compound Name | (3R)-N-[(3R,6R,9R,12S,15R,18R,19R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.554 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.554 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 883.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.038432399999996 |
| Inchi | InChI=1S/C41H74N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)51-33(25(6)52)38(59)47-28(21-29(42)54)35(56)46-24(5)40(61)62-26(7)34(39(60)50-31)48-30(55)20-27(53)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44/h22-28,31-34,52-53H,8-21H2,1-7H3,(H2,42,54)(H,46,56)(H,47,59)(H,48,55)(H,49,57)(H,50,60)(H,51,58)(H4,43,44,45)/t24-,25-,26-,27-,28-,31-,32+,33-,34-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O1)C)CC(=O)N)[C@@H](C)O)C(C)C)C(C)C)NC(=O)C[C@@H](CCCCCCCCCCCCN=C(N)N)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pycnarrhena Ozantha (Plant) Rel Props:Source_db:cmaup_ingredients