Mrv0541 09061400522D          

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M  END
> <DATABASE_ID>
T3D3763

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3

> <INCHI_KEY>
HVLXXQDJGPKVMK-UHFFFAOYSA-N

> <FORMULA>
C37H47NO4

> <MOLECULAR_WEIGHT>
569.7734

> <EXACT_MASS>
569.350508997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.13589239570554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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-hexaene-9,12-diol

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.651425666000002

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.043857602059877

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.426595644600024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3535053503601633

> <JCHEM_POLAR_SURFACE_AREA>
74.71000000000001

> <JCHEM_REFRACTIVITY>
167.73829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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-hexaene-9,12-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3763

> <NAME>
Janthitrem C

> <CAS>
73561-91-8

> <SYNONYMS>
(2R,3R,4bS,6aS,9aS,15bS,15cR,17aS)-2-Isopropenyl-10,10,12,12,15b,15c-hexamethyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-4bH-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopen ta[1,2-f]indole-3,4b-diol

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

$$$$