Mrv0541 05061305272D          

 31 36  0  0  0  0            999 V2000
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    2.3426   -5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -5.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -5.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -5.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -5.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801   -3.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -3.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2520   -4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4032   -3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1998   -4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024714

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CO1

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

> <INCHI_KEY>
PZNPHSFXILSZTM-UHFFFAOYSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.6359

> <EXACT_MASS>
432.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.58466519254683

> <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]-16',19'-diol

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.024120138333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.42013912052768

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.751587014563686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909839223091847

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.0084

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-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]-16',19'-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neochlorogenin

> <CAS>
511-91-1

> <SYNONYMS>
b-Chlorogenin

$$$$