Mrv2104 03162208142D          

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M  END
> <DATABASE_ID>
PHUB002363

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CCC3C4CC5OC6(O)C[C@H](CO)CNC6([H])[C@@H](C)C5[C@@]4(C)CCC3[C@@]1(CO)CC[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1/C27H45NO5/c1-15-23-22(33-27(32)11-16(13-29)12-28-24(15)27)10-21-19-4-3-17-9-18(31)5-8-26(17,14-30)20(19)6-7-25(21,23)2/h15-24,28-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19?,20?,21?,22?,23?,24?,25-,26+,27?/s2

> <INCHI_KEY>
NISCSSVINATNQS-HXUYBSEUNA-N

> <FORMULA>
C27H45NO5

> <MOLECULAR_WEIGHT>
463.659

> <EXACT_MASS>
463.329773553

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9909045750749743

> <JCHEM_AVERAGE_POLARIZABILITY>
53.90243004892239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,7S,10R,14S,16S,20S)-10,20-bis(hydroxymethyl)-14,16-dimethyl-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>
1.58

> <JCHEM_LOGP>
1.3790111083333323

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.428982813279692

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.510078933225062

> <JCHEM_PKA_STRONGEST_BASIC>
9.038799387397212

> <JCHEM_POLAR_SURFACE_AREA>
102.18

> <JCHEM_REFRACTIVITY>
126.0077

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,7S,10R,14S,16S,20S)-10,20-bis(hydroxymethyl)-14,16-dimethyl-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

$$$$