Mrv0541 02241212302D          

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M  END
> <DATABASE_ID>
T3D3690

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC1N2C(=O)C(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)(OC2(O)C2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)

> <INCHI_KEY>
YDOTUXAWKBPQJW-UHFFFAOYSA-N

> <FORMULA>
C32H41N5O5

> <MOLECULAR_WEIGHT>
575.6984

> <EXACT_MASS>
575.310769447

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.175277896085085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.311811306739158

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.711893609776439

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.6959932809536

> <JCHEM_PKA_STRONGEST_BASIC>
7.780497513320139

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000002

> <JCHEM_REFRACTIVITY>
158.1076

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergocryptine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3690

> <NAME>
Ergocryptine

> <CAS>
511-09-1

> <SYNONYMS>
12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione; alpha-Ergocryptine; Ergocryptine-alpha; Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)−5'-(2-methylpropyl)-, (5'alpha)- (9CI)

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

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