Mrv0541 02241214212D          

 31 36  0  0  0  0            999 V2000
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   -2.3715   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -2.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9677   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1519    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8884    1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023035

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3

> <INCHI_KEY>
NELZMZLNTYWIPD-UHFFFAOYSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49450615867693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.7680056889999998

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.204289505503816

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369273629173776

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3963371594677016

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.794

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nuatigenin

> <CAS>
6811-35-4

$$$$