(1S,13R,16S,18S)-13-acetyl-18-methoxy-15-methyl-12-(3-methylbutyl)-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one
PubChem CID: 145953235
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4168790, BDBM50278059 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13R,16S,18S)-13-acetyl-18-methoxy-15-methyl-12-(3-methylbutyl)-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C25H32N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NDKIGXDMJGPZFD-QVJDATKISA-N |
| Fcsp3 | 0.6 |
| Logs | -5.133 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.209 |
| Compound Name | (1S,13R,16S,18S)-13-acetyl-18-methoxy-15-methyl-12-(3-methylbutyl)-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.231 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.194498000000002 |
| Inchi | InChI=1S/C25H32N2O5/c1-15(2)7-9-27-13-17-10-20-21(32-14-31-20)12-19(17)24-8-6-18(30-5)11-22(24)26(4)23(29)25(24,27)16(3)28/h6,8,10,12,15,18,22H,7,9,11,13-14H2,1-5H3/t18-,22+,24+,25-/m1/s1 |
| Smiles | CC(C)CCN1CC2=CC3=C(C=C2[C@]45[C@]1(C(=O)N([C@H]4C[C@@H](C=C5)OC)C)C(=O)C)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients