Mrv0541 02241219332D          

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M  END
> <DATABASE_ID>
CHEM027020

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(O)C(=O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-21,23-24,28-29H,5-13H2,1-4H3

> <INCHI_KEY>
BTSHHJQHTVNSLW-UHFFFAOYSA-N

> <FORMULA>
C27H42O5

> <MOLECULAR_WEIGHT>
446.6194

> <EXACT_MASS>
446.303224454

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.34537559140032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
3.360555019333334

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.936316401074208

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.382023668108534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.834849481592423

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
121.4725

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neoporrigenin B

> <CAS>
196607-74-6

> <SYNONYMS>
Porrigenin B

$$$$