Mrv0541 02241212552D          

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M  END
> <DATABASE_ID>
CHEM025598

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
WADMTJKRYLAHQV-JZSPVGNFSA-N

> <FORMULA>
C29H50O5

> <MOLECULAR_WEIGHT>
478.7043

> <EXACT_MASS>
478.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.71118039805965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.9461874490000004

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.049283670621524

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45174445793539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1530299910083173

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
133.8219

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Keto-28-homobrassinolide

$$$$