Mrv0541 08291401172D          

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    7.2157    0.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6838    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0278    0.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003075

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])[C@]([H])(O)C[C@]12C)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17-,18+,19+,20+,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1

> <INCHI_KEY>
HFMLTKBZNAPPNY-CEKKCSHUSA-N

> <FORMULA>
C29H44O9

> <MOLECULAR_WEIGHT>
536.6543

> <EXACT_MASS>
536.298533006

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.15579198982565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R,17R)-11,17-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.0346641110000014

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218445752037837

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446972867483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443196870610494

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
136.10270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodexin A

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4115

> <NAME>
Rhodexin A

> <CAS>
545-49-3

> <SYNONYMS>
Rhodexin a; Sarmentogenin 3-O-alpha-L-rhamnoside

> <TYPES>
Organic Compound; Ester; Plant Toxin; Natural Compound; PFAS; Phytotoxin

$$$$