Mrv2104 03162208102D          

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M  END
> <DATABASE_ID>
PHUB002362

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C27H45NO7S/c1-15-23-22(34-27(30)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(35-36(31,32)33)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-30H,4-14H2,1-3H3,(H,31,32,33)/t15-,16-,17-,18-,19?,20?,21?,22?,23?,24?,25-,26-,27?/s2

> <INCHI_KEY>
AWWSLWMXUMVOEI-ZQSSWVRKNA-N

> <FORMULA>
C27H45NO7S

> <MOLECULAR_WEIGHT>
527.72

> <EXACT_MASS>
527.291673967

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.046655795721934026

> <JCHEM_AVERAGE_POLARIZABILITY>
58.84850897435701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5S,7S,10S,14S,16S,20S)-22-hydroxy-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}]pentacosan-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.4963420115381392

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.51007893322491

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3307164212429314

> <JCHEM_PKA_STRONGEST_BASIC>
9.03879938735309

> <JCHEM_POLAR_SURFACE_AREA>
125.32000000000002

> <JCHEM_REFRACTIVITY>
134.22480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5S,7S,10S,14S,16S,20S)-22-hydroxy-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}]pentacosan-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$