Mrv1652308021723372D          

 69 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB00877

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1

> <INCHI_KEY>
QFJCIRLUMZQUOT-HPLJOQBZSA-N

> <FORMULA>
C51H79NO13

> <MOLECULAR_WEIGHT>
914.187

> <EXACT_MASS>
913.555141608

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.7426676674582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
7.45083982266667

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.368197872426823

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963727691413887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948703

> <JCHEM_POLAR_SURFACE_AREA>
195.42999999999998

> <JCHEM_REFRACTIVITY>
250.6632000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00877

> <SECONDARY_ACCESSION_NUMBERS>
APRD00178; DB02439

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sirolimus

> <SYNONYMS>
(-)-Rapamycin; Rapamycin; Sirolimús; Sirolimus; Sirolimusum

> <PRODUCTS>
Fyarro; Gd-sirolimus; Hyftor; Rapamune; Sirolimus

$$$$