Mrv0541 09061400412D          

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M  END
> <DATABASE_ID>
T3D3765

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3

> <INCHI_KEY>
SHMYDSYGDWIPKT-UHFFFAOYSA-N

> <FORMULA>
C39H51NO7

> <MOLECULAR_WEIGHT>
645.8247

> <EXACT_MASS>
645.366552991

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.73807158138368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
3.935735322333335

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.953608818608473

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.435955637136797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
121.24000000000002

> <JCHEM_REFRACTIVITY>
180.21109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3765

> <NAME>
Janthitrem F

> <CAS>
90986-52-0

> <SYNONYMS>
10-0-Acetyljanthitrem E; Janthitrem e monoacetate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$