Mrv0541 02241219362D          

 31 36  0  0  0  0            999 V2000
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    2.9232    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7432   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1718   -2.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023643

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3

> <INCHI_KEY>
FWCXELAAYFYCSR-UHFFFAOYSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.6359

> <EXACT_MASS>
432.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.55396842668627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',16'-diol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.257981328333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.332838836832451

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894600489589706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169883

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
120.77740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',16'-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neogitogenin

> <CAS>
6811-13-8

> <SYNONYMS>
Gitogenin

$$$$