Mrv2104 06072104292D          

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M  END
> <DATABASE_ID>
PHUB001347

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1C2C(CC3C4CCC5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@]11CC[C@H](C)CN1

> <INCHI_IDENTIFIER>
InChI=1/C33H53NO8/c1-16-7-12-33(34-15-16)17(2)24-23(42-33)14-22-20-6-5-18-13-19(8-10-31(18,3)21(20)9-11-32(22,24)4)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h16-28,30,34-37H,5-15H2,1-4H3,(H,38,39)/t16-,17-,18?,19-,20?,21?,22?,23?,24?,25-,26-,27+,28-,30+,31-,32-,33-/s2

> <INCHI_KEY>
XVWJOTFMZZCZTI-PZEYJKFNNA-N

> <FORMULA>
C33H53NO8

> <MOLECULAR_WEIGHT>
591.786

> <EXACT_MASS>
591.377117671

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002584255003237304

> <JCHEM_AVERAGE_POLARIZABILITY>
66.42644904603537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(5'S,6S,7S,9S,13S,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
1.0928174161110003

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.22843330984092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1672439746126795

> <JCHEM_PKA_STRONGEST_BASIC>
9.540754010296128

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
153.37750000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(5'S,6S,7S,9S,13S,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$