Mrv0541 02241217052D          

 36 41  0  0  1  0            999 V2000
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    9.7301   -2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2310   -3.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0876   -3.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -3.4766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6587   -3.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -2.6516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8021   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   -2.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5166   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2310   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7301   -1.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7533   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023662

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
GMBQZIIUCVWOCD-PUHUBZITSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.86637214686008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.332884935333334

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560752133131748

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
119.41590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Neotigogenin

> <CAS>
470-01-9

> <SYNONYMS>
F-Tigogenin

$$$$