Mrv0541 05061309082D          

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    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030160

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)(CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C1(C)C)C\C(O)=N\CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)

> <INCHI_KEY>
IOMBMOCSWVAYQU-UHFFFAOYSA-N

> <FORMULA>
C38H63NO11

> <MOLECULAR_WEIGHT>
709.9069

> <EXACT_MASS>
709.440111863

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
79.02038340032352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-(5-{[4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.5323449206666662

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.848805905165401

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5298559069251016

> <JCHEM_PKA_STRONGEST_BASIC>
1.5288873847652686

> <JCHEM_POLAR_SURFACE_AREA>
217.56999999999996

> <JCHEM_REFRACTIVITY>
185.5917000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-(5-{[4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fasciculic acid C

> <CAS>
126882-56-2

$$$$