(1S,2R,4S,5R,10R,11R,18R)-15-oxo-4-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-3-oxa-6,16-diazapentacyclo[8.7.1.02,4.06,18.011,16]octadecane-5-carbonitrile

PubChem CID: 155523629

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4454966
Topological Polar Surface Area	83.4
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	39.0
Isotope Atom Count	0.0
Molecular Complexity	1140.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	12.0
Iupac Name	(1S,2R,4S,5R,10R,11R,18R)-15-oxo-4-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-3-oxa-6,16-diazapentacyclo[8.7.1.02,4.06,18.011,16]octadecane-5-carbonitrile
Prediction Hob	0.0
Xlogp	1.7
Molecular Formula	C31H43N5O3
Prediction Swissadme	0.0
Inchi Key	DWMFTUGDZOKJSQ-KSOJBRDPSA-N
Fcsp3	0.9032258064516128
Logs	-3.219
Rotatable Bond Count	1.0
Logd	2.813
Compound Name	(1S,2R,4S,5R,10R,11R,18R)-15-oxo-4-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-3-oxa-6,16-diazapentacyclo[8.7.1.02,4.06,18.011,16]octadecane-5-carbonitrile
Prediction Hob Swissadme	0.0
Exact Mass	533.337
Formal Charge	0.0
Monoisotopic Mass	533.337
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	533.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Esol	-4.141445400000003
Inchi	InChI=1S/C31H43N5O3/c32-15-25-31(24-12-11-20-23-8-2-9-26(37)35(23)16-18-5-3-13-33(24)28(18)20)30(39-31)21-17-36-22(7-1-10-27(36)38)19-6-4-14-34(25)29(19)21/h18-25,28-30H,1-14,16-17H2/t18-,19+,20+,21-,22+,23+,24-,25+,28-,29+,30+,31-/m0/s1
Smiles	C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@H](CN2C(=O)C1)[C@@H]5[C@]([C@H]4C#N)(O5)[C@@H]6CC[C@@H]7[C@H]8CCCC(=O)N8C[C@H]9[C@@H]7N6CCC9
Nring	9.0
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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