(1R,3R,4R,5R,6R,8S,19R)-3-chloro-4-ethenyl-4,9,9,20,20-pentamethyl-5-(methylideneamino)-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol
PubChem CID: 163193894
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3R,4R,5R,6R,8S,19R)-3-chloro-4-ethenyl-4,9,9,20,20-pentamethyl-5-(methylideneamino)-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C26H31ClN2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKRVHEXNGFBKJC-CXGOSFSJSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -6.305 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.713 |
| Compound Name | (1R,3R,4R,5R,6R,8S,19R)-3-chloro-4-ethenyl-4,9,9,20,20-pentamethyl-5-(methylideneamino)-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.207 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.207 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 439.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.493932509677421 |
| Inchi | InChI=1S/C26H31ClN2O2/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20-21(31-20)26(24,28-7)25(15,18)30/h8-11,15-16,20-21,29-30H,1,7,12H2,2-6H3/t15-,16-,20-,21+,24+,25-,26+/m1/s1 |
| Smiles | C[C@@]1([C@@H](C[C@H]2[C@@]3([C@@]1([C@@H]4[C@@H](O4)C(C5=C3C6=C(C2(C)C)C=CC=C6N5)(C)C)N=C)O)Cl)C=C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients