696
  Mrv0541 02231214562D          

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M  END
> <DATABASE_ID>
T3D2460

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O

> <INCHI_IDENTIFIER>
InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1

> <INCHI_KEY>
XCGSFFUVFURLIX-VFGNJEKYSA-N

> <FORMULA>
C33H35N5O5

> <MOLECULAR_WEIGHT>
581.6615

> <EXACT_MASS>
581.263819255

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.68506242853522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.597697310346601

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.635502175693672

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695263245586666

> <JCHEM_PKA_STRONGEST_BASIC>
7.780484014775068

> <JCHEM_POLAR_SURFACE_AREA>
118.20999999999998

> <JCHEM_REFRACTIVITY>
160.16779999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergomar

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2460

> <NAME>
Ergotamine

> <CAS>
113-15-5

> <SYNONYMS>
(5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione; 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione; Anervan; Antimigraine; Cafergot; Enxak; Ergam; Ergo-Kranit; Ergomar; Ergotamin; Ergotamina; Ergotaminum; Gynaemine; Gynergen; Wigrettes

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Mycotoxin; Adrenergic alpha-Agonist; Analgesic, Non-Narcotic; Sympatholytic; Vasoconstrictor Agent; Metabolite; Fungal Toxin; Natural Compound

$$$$