Mrv0541 01291301052D          

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M  END
> <DATABASE_ID>
CHEM031924

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@H]([C@H](O)C=C3C1CC2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19?,21+,22-,24-,26-,27+/m0/s1

> <INCHI_KEY>
FROHWGGMFSFTTA-QBCJVXSESA-N

> <FORMULA>
C27H35NO3

> <MOLECULAR_WEIGHT>
421.5717

> <EXACT_MASS>
421.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.24415615562839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,7S,8R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17(22),18,20-pentaen-8-ol

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.011299391333333

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.445143826040887

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.597935968804737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.134997325371419

> <JCHEM_POLAR_SURFACE_AREA>
65.48

> <JCHEM_REFRACTIVITY>
122.60909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,8R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17(22),18,20-pentaen-8-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Hydroxy-4-deoxypaxilline

> <CAS>
133613-76-0

$$$$