Mrv0541 09121203072D          

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M  END
> <DATABASE_ID>
T3D4051

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CC2CCC(O)C(C)=CC3C(C)=C(CCC33CCCN=C3CC\C=C(C)\C1O2)C1OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8+,20-17+

> <INCHI_KEY>
DVXZVCNEGRKLMW-DCJZOFSYSA-N

> <FORMULA>
C32H45NO4

> <MOLECULAR_WEIGHT>
507.704

> <EXACT_MASS>
507.334858933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
58.05582935848827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2E)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0⁶,¹¹.0¹¹,¹⁶]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.748440294

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.522930038204485

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.562223129315775

> <JCHEM_PKA_STRONGEST_BASIC>
7.190035433246869

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
150.0324

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2E)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0⁶,¹¹.0¹¹,¹⁶]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4051

> <NAME>
Gymnodimine

> <CAS>
173792-58-0

> <SYNONYMS>
(5S)-5-[(1R,2E,11R,16S,17E,19S,22R,24R)-19-Hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2(5H)-furanone; (−)-Gymnodimine A

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$