Mrv0541 05041408582D          

 72 78  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB02169

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])[C@@]1([H])CC[C@@]2(CC[C@@]3([H])O[C@@]([H])(C(=C)[C@@]([H])(O)[C@]3([H])O2)[C@@]([H])(O)C[C@]([H])(C)[C@@]2([H])O[C@@]3(CCCCO3)CC[C@@]2([H])C)O1)[C@@]([H])(C)[C@]1([H])CC(C)=C[C@@]2(O[C@]([H])(C[C@@](C)(O)C(O)=O)CC[C@@]2([H])O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

> <INCHI_KEY>
QNDVLZJODHBUFM-WFXQOWMNSA-N

> <FORMULA>
C44H68O13

> <MOLECULAR_WEIGHT>
805.0029

> <EXACT_MASS>
804.465992262

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994241529518969

> <JCHEM_AVERAGE_POLARIZABILITY>
88.63677870419656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(2S,5R,6R,8S)-8-[(2R,3E)-4-[(2R,4'aR,5R,6'S,8'R,8'aS)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
5.134746159333332

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.930482613594505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7619459573873675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.185891878291254

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999996

> <JCHEM_REFRACTIVITY>
210.78060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02169

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9,10-Deepithio-9,10-Didehydroacanthifolicin

$$$$