Mrv0541 02241214292D          

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M  END
> <DATABASE_ID>
CHEM024153

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12OC(=O)C3(O)CCC4C(CC=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3

> <INCHI_KEY>
HVTFEHJSUSPQBK-UHFFFAOYSA-N

> <FORMULA>
C28H30O9

> <MOLECULAR_WEIGHT>
510.5324

> <EXACT_MASS>
510.188982558

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.55691182862101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacosa-11,14-diene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.5849204926666665

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.53007510149464

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.673880869069533

> <JCHEM_PKA_STRONGEST_BASIC>
-4.082489508666034

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
125.70159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
physalin B

> <JCHEM_VEBER_RULE>
0

> <NAME>
Physalin B

> <CAS>
23133-56-4

$$$$