Mrv1572004161622422D          

 42 47  0  0  0  0            999 V2000
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    8.2932    2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -3.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0439    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -4.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221   -2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270   -2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392    2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    0.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   -3.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   -2.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -2.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450   -2.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658    2.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    2.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18  2  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26 11  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
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 41  7  1  0  0  0  0
 42  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002679

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C1=C(/[H])\C(\[H])=C([H])/C(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)C4OC4(C)CCOC1C(C)O)C2(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O9/c1-17-9-10-28-15-34-25(32)24-26(3,38-24)11-12-33-19(18(2)30)7-5-6-8-23(31)37-20-14-22(36-21(28)13-17)29(16-35-29)27(20,28)4/h5-8,13,18-22,24,30H,9-12,14-16H2,1-4H3/b7-5-,8-6-

> <INCHI_KEY>
XZWOQFZHIMDODQ-SFECMWDFSA-N

> <FORMULA>
C29H38O9

> <MOLECULAR_WEIGHT>
530.614

> <EXACT_MASS>
530.251582804

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.11038521071052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(19'E,21'Z)-18'-(1-hydroxyethyl)-5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',23'-dione

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.2144550603333313

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.451761727891775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0385994202201374

> <JCHEM_POLAR_SURFACE_AREA>
116.35000000000001

> <JCHEM_REFRACTIVITY>
136.98409999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19'E,21'Z)-18'-(1-hydroxyethyl)-5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',23'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3710

> <NAME>
Roridin D

> <CAS>
14682-29-2

> <SYNONYMS>
7'-Deoxo-2'-deoxy-2',3'-epoxy-7'-(1-hydroxyethyl)verrucarin A; Roridin-D

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$