Mrv0541 02241212232D          

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   -2.5266   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4014   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024083

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-16(14-17(2)28)18-10-11-27(7)23-21(29)15-20-19(8-9-22(30)24(20,3)4)25(23,5)12-13-26(18,27)6/h15-16,18-19,22-23,30H,8-14H2,1-7H3/t16-,18-,19-,22+,23-,25+,26-,27+/m1/s1

> <INCHI_KEY>
IYPOYTOMWGNYHY-QOYGTXLBSA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.6206

> <EXACT_MASS>
414.31339521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.12877775726139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,10R,11S,14R,15R)-5-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-4-oxopentan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.981063096333333

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.476152306775376

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.250958102462274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8409134525828937

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
121.47019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,10R,11S,14R,15R)-5-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-4-oxopentan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kuguacin C

> <CAS>
1009344-01-7

$$$$