(1R,3R,4R,5R,6R,8S,18R,19S)-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-10,12,14,16-tetraene-18,19-diol
PubChem CID: 162936153
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,4R,5R,6R,8S,18R,19S)-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-10,12,14,16-tetraene-18,19-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C26H31ClN2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VDAJARRRXROUOD-QJQSJIDVSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.814 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.119 |
| Compound Name | (1R,3R,4R,5R,6R,8S,18R,19S)-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-10,12,14,16-tetraene-18,19-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.202 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.202 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 455.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5657376 |
| Inchi | InChI=1S/C26H31ClN2O3/c1-8-23(6)16(27)12-15-21(2,3)13-10-9-11-14-17(13)24(30)20(29-14)22(4,5)18-19(32-18)25(23,28-7)26(15,24)31/h8-11,15-16,18-19,30-31H,1,7,12H2,2-6H3/t15-,16-,18-,19+,23+,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=NC6=CC=CC(=C6[C@@]53O)C2(C)C)(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