320
  Mrv0541 02231214362D          

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    8.0492   -2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1214    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2750

> <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)[C@@]4([H])C3)O[C@@]21O

> <INCHI_IDENTIFIER>
InChI=1S/C33H37N5O5/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/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1

> <INCHI_KEY>
LUZRJRNZXALNLM-JGRZULCMSA-N

> <FORMULA>
C33H37N5O5

> <MOLECULAR_WEIGHT>
583.6774

> <EXACT_MASS>
583.279469319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
63.30311653380885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,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),9,12,14-tetraene-4-carboxamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.7116222909811363

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.674687752899596

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712761266905385

> <JCHEM_PKA_STRONGEST_BASIC>
8.394791367163506

> <JCHEM_POLAR_SURFACE_AREA>
118.20999999999998

> <JCHEM_REFRACTIVITY>
159.39479999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroergotamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2750

> <NAME>
Dihydroergotamine

> <CAS>
6190-39-2

> <SYNONYMS>
(2R,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),9,12,14-tetraene-4-carboxamide; 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman; 9,10-dihydro-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione; 9,10-Dihydro-ergotamine; 9,10-dihydroergotamine; D.H.E. 45; Dihidroergotamina; Dihydergot; Dihydroergotamin; Dihydroergotamine mesylate; Dihydroergotamine methanesulfonate; Dihydroergotamine monomethanesulfonate; Dihydroergotaminum; Diidroergotamina; Ergont; Ergotonin; Ikaran; Migranal; Orstanorm; Verladyn

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Analgesic, Non-Narcotic; Sympatholytic; Vasoconstrictor Agent; Analgesic; Anti-Migraine Agent; Dopamine Agonist; Metabolite; Synthetic Compound

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