11430786
  Mrv2104 03162208252D          

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M  END
> <DATABASE_ID>
PHUB002364

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@]([H])(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@]1([H])NC[C@@]([H])(CO)C[C@@]1(O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO4/c1-15-23-22(32-27(31)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(30)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
AGNQTDBSAUJBFO-JCEQVCBNSA-N

> <FORMULA>
C27H45NO4

> <MOLECULAR_WEIGHT>
447.66

> <EXACT_MASS>
447.334858933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9909045648817417

> <JCHEM_AVERAGE_POLARIZABILITY>
53.57986554149154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosane-7,22-diol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.6597822649999996

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.42898281327969

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.51007893322491

> <JCHEM_PKA_STRONGEST_BASIC>
9.038799387352006

> <JCHEM_POLAR_SURFACE_AREA>
81.95

> <JCHEM_REFRACTIVITY>
124.23299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosane-7,22-diol

> <JCHEM_VEBER_RULE>
0

$$$$