Mrv0541 02241204592D          

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M  END
> <DATABASE_ID>
T3D0871

> <DATABASE_NAME>
t3db

> <SMILES>
COCOC1=C2NC(=O)C[C@@H](OC)\C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](O)\C(C)=C/CCC1=C1SCC(=O)NC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H40N2O7S/c1-19-11-10-13-22-29(39-18-37-3)23(16-24-30(22)40-17-27(35)32-24)31-26(34)15-21(38-4)12-8-6-5-7-9-14-25(33)20(2)28(19)36/h5-9,11-12,16,20-21,25,28,33,36H,10,13-15,17-18H2,1-4H3,(H,31,34)(H,32,35)/b6-5+,9-7+,12-8-,19-11-/t20-,21-,25-,28-/m0/s1

> <INCHI_KEY>
OEIXRVAJAKPPBU-ALFHTMLSSA-N

> <FORMULA>
C30H40N2O7S

> <MOLECULAR_WEIGHT>
572.713

> <EXACT_MASS>
572.255622334

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
60.93085772400417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6Z,8E,10E,13S,14S,15R,16Z)-13,15-dihydroxy-5-methoxy-28-(methoxymethoxy)-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(28),6,8,10,16,20,26-heptaene-3,24-dione

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.054854466666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.968045009567252

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.112658415047864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8828294610185132

> <JCHEM_POLAR_SURFACE_AREA>
126.35000000000002

> <JCHEM_REFRACTIVITY>
164.54540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,10E,13S,14S,15R,16Z)-13,15-dihydroxy-5-methoxy-28-(methoxymethoxy)-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(28),6,8,10,16,20,26-heptaene-3,24-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0871

> <NAME>
Antimony pentasulfide

> <CAS>
1315-04-4

> <SYNONYMS>
1,3 Dithioxodistilathiane 1,3-disulfide; Antimony red

> <TYPES>
Inorganic Compound; Organic Compound; Amine; Ether; Antimony Compound; Amide; Pollutant; Food Toxin; Synthetic Compound

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