(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,10R,11aR,11bR)-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,10-diol
PubChem CID: 122178948
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581566, BDBM50090179 |
|---|---|
| Topological Polar Surface Area | 61.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P18031 |
| Iupac Name | (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,10R,11aR,11bR)-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C27H41NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJSWNKCFSXCFOR-KDVCKOBUSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -4.173 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.762 |
| Compound Name | (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,10R,11aR,11bR)-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,10-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.309 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 427.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.192299800000001 |
| Inchi | InChI=1S/C27H41NO3/c1-15-11-23-24(28-14-15)16(2)27(31-23)10-8-20-19-6-5-17-12-18(29)7-9-25(17,3)21(19)13-22(20)26(27,4)30/h5,13,15-16,18-21,23-24,28-30H,6-12,14H2,1-4H3/t15-,16+,18-,19-,20-,21-,23+,24-,25-,26+,27+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C=C4[C@@]3(C)O)C)O)C)NC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all