[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxospiro[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-yl] formate
PubChem CID: 122178946
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581564, BDBM50090181 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P18031 |
| Iupac Name | [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxospiro[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-yl] formate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 3.5 |
| Molecular Formula | C28H39NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSRKUUDRGRLQRU-AROXZRCDSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -5.155 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.969 |
| Compound Name | [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxospiro[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-yl] formate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 453.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.725462600000002 |
| Inchi | InChI=1S/C28H39NO4/c1-15-11-22-25(29-13-15)17(3)28(33-22)10-8-20-21-6-5-18-12-19(32-14-30)7-9-27(18,4)24(21)26(31)23(20)16(28)2/h5,14-15,17,19-22,24-25,29H,6-13H2,1-4H3/t15-,17+,19-,20-,21-,22+,24+,25-,27-,28-/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(=O)C4=C3C)C)OC=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