206
  Mrv0541 02231214312D          

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M  END
> <DATABASE_ID>
T3D2713

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1

> <INCHI_KEY>
QEVHRUUCFGRFIF-MDEJGZGSSA-N

> <FORMULA>
C33H40N2O9

> <MOLECULAR_WEIGHT>
608.6787

> <EXACT_MASS>
608.273380888

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
66.05009821117685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.531495942666668

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.29011270669428

> <JCHEM_PKA_STRONGEST_BASIC>
7.559517906091002

> <JCHEM_POLAR_SURFACE_AREA>
117.78

> <JCHEM_REFRACTIVITY>
161.41849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reserpine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2713

> <NAME>
Reserpine

> <CAS>
50-55-5

> <SYNONYMS>
(-)-Reserpine; (3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester; (−)-reserpine; 3,4,5-trimethoxybenzoyl methyl reserpate; Apoplon; Hiserpia; Novoreserpine; Reserfia; Reserpin; Serpalan; Serpanray; Serpasil

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Adrenergic Uptake Inhibitor; Antipsychotic Agent; Antihypertensive Agent; Peripheral Adrenergic Inhibitor; Metabolite; Natural Compound; Adrenergic Antagonist

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