Mrv0541 08301318522D          

 58 66  0  0  0  0            999 V2000
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   12.0694    1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7838    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8326    1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01133

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(CC(O)=O)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C40H43N3O13S/c1-16-33(56-17(2)44)29-28(36-34(16)54-15-55-36)23-13-53-39(50)40(21-12-25(51-4)24(45)10-18(21)6-7-41-40)14-57-37(29)31-30-27-19(9-22(42(30)3)38(49)43(23)31)8-20(11-26(46)47)35(52-5)32(27)48/h8,10,12,22-23,30-31,37-38,41,45,48-49H,6-7,9,11,13-15H2,1-5H3,(H,46,47)/t22-,23-,30+,31+,37+,38-,40+/m0/s1

> <INCHI_KEY>
JJILVPKJCPIGNI-PBCNNVIESA-N

> <FORMULA>
C40H43N3O13S

> <MOLECULAR_WEIGHT>
805.847

> <EXACT_MASS>
805.251659167

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4383443200419299

> <JCHEM_AVERAGE_POLARIZABILITY>
81.22416151090684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,3R,11S,12S,14R,26R)-22-(acetyloxy)-5,6',12-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-7-yl]acetic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
0.5771573638452174

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.082440038443842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.372482313662993

> <JCHEM_PKA_STRONGEST_BASIC>
7.114121682475937

> <JCHEM_POLAR_SURFACE_AREA>
206.01999999999998

> <JCHEM_REFRACTIVITY>
203.18740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01133

> <NAME>
Trabectedin metabolite M8a

> <UNII>
6EEZ94SP3U

$$$$