Mrv0541 09061400422D          

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M  END
> <DATABASE_ID>
T3D3766

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3

> <INCHI_KEY>
PGYSJEQVCATFBQ-UHFFFAOYSA-N

> <FORMULA>
C39H51NO6

> <MOLECULAR_WEIGHT>
629.8253

> <EXACT_MASS>
629.371638369

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.82651436296125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-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>
6.16

> <JCHEM_LOGP>
5.1249896623333315

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.348608728093065

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.611570040393485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
101.01000000000002

> <JCHEM_REFRACTIVITY>
178.79439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-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>
T3D3766

> <NAME>
Janthitrem G

> <CAS>
90986-51-9

> <SYNONYMS>
(2S,3R,4bS,6aS,9aS,15bS,15cR,17aS)-4b-hydroxy-2-(2-hydroxypropan-2-yl)-10,10,12,12,15b,15c-hexamethyl-3,4b,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopenta[1,2-f]indol-3-yl acetate

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

$$$$