1287
  Mrv0541 09041214422D          

 50 56  0  0  1  0            999 V2000
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    8.6012    4.3212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    8.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7876    3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM022276

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@@H]3CC4C5=C6C(C[C@@]4([H])N(C)C3)=CNC6=CC=C5)O[C@@]21O

> <INCHI_IDENTIFIER>
InChI=1S/C33H37N5O5.CH4O3S/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;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23?,25-,26+,27+,32-,33+;/m1./s1

> <INCHI_KEY>
ADYPXRFPBQGGAH-WVVAGBSPSA-N

> <FORMULA>
C34H41N5O8S

> <MOLECULAR_WEIGHT>
679.783

> <EXACT_MASS>
679.267584003

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.927007406358044

> <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),9,12,14-tetraene-4-carboxamide; methanesulfonic acid

> <JCHEM_LOGP>
2.7116222909811363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.674687752899596

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712761266905387

> <JCHEM_PKA_STRONGEST_BASIC>
8.394791367163512

> <JCHEM_POLAR_SURFACE_AREA>
118.20999999999998

> <JCHEM_REFRACTIVITY>
159.39479999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_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),9,12,14-tetraene-4-carboxamide; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydroergotoxine

> <CAS>
11032-41-0

$$$$