Mrv0541 02241212302D          

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M  END
> <DATABASE_ID>
T3D3691

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1N2C(=O)C(C)(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)OC2(O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)

> <INCHI_KEY>
BGHDUTQZGWOQIA-UHFFFAOYSA-N

> <FORMULA>
C29H35N5O5

> <MOLECULAR_WEIGHT>
533.6187

> <EXACT_MASS>
533.263819255

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.35974126088264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-4-methyl-5,8-dioxo-7-(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>
2.44

> <JCHEM_LOGP>
1.828904552048904

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.65426580991482

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695485603868692

> <JCHEM_PKA_STRONGEST_BASIC>
7.7804845304204955

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000002

> <JCHEM_REFRACTIVITY>
144.5444

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-hydroxy-7-isopropyl-4-methyl-5,8-dioxo-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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3691

> <NAME>
Ergovaline

> <CAS>
2873-38-3

> <SYNONYMS>
12'-hydroxy-2'-methyl-5' alpha-(1-methylethyl)-ergotaman-3',6',18-trione; 12'-Hydroxy-2'-methyl-5'alpha-(1-methylethyl)-ergotaman-3',6',18-trione

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

$$$$