(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

PubChem CID: 155533402

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4468910
Topological Polar Surface Area	55.9
Hydrogen Bond Donor Count	1.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	849.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Prediction Hob	0.0
Xlogp	3.1
Molecular Formula	C30H48N4O2
Prediction Swissadme	1.0
Inchi Key	SJDCWPITECMSHA-OGAOBBGGSA-N
Fcsp3	0.9333333333333332
Logs	-2.83
Rotatable Bond Count	4.0
Logd	3.768
Compound Name	(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Prediction Hob Swissadme	0.0
Exact Mass	496.378
Formal Charge	0.0
Monoisotopic Mass	496.378
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	496.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Esol	-4.627688000000002
Inchi	InChI=1S/C30H48N4O2/c35-27-12-2-10-25-23-8-4-14-31-29(23)21(18-33(25)27)7-1-6-20-16-22-19-34-26(11-3-13-28(34)36)24-9-5-15-32(17-20)30(22)24/h20-26,29-31H,1-19H2/t20-,21+,22-,23+,24+,25+,26+,29-,30-/m0/s1
Smiles	C1C[C@@H]2[C@H]3CCCN[C@H]3[C@@H](CN2C(=O)C1)CCC[C@H]4C[C@H]5CN6[C@H](CCCC6=O)[C@@H]7[C@H]5N(C4)CCC7
Nring	7.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients

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