CAS 129905-10-8 | 2H-Pyran-2-acetic acid, α,5-diethyl-6-[(1S,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-2,4-dihydroxy-3-methyl-, (αR,2R,3S,4R,5S,6R)- | CAS Number 129905-10-8

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129905-10-8 | 2H-Pyran-2-acetic acid, α,5-diethyl-6-[(1S,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-2,4-dihydroxy-3-methyl-, (αR,2R,3S,4R,5S,6R)-

CAS No: 129905-10-8 Catalog No: AG000TRI MDL No:

Product Description

Catalog Number:

AG000TRI

Chemical Name:

2H-Pyran-2-acetic acid, α,5-diethyl-6-[(1S,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-2,4-dihydroxy-3-methyl-, (αR,2R,3S,4R,5S,6R)-

CAS Number:

129905-10-8

Molecular Formula:

C38H68O11

Molecular Weight:

700.9399

IUPAC Name:

(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid

InChI:

InChI=1S/C38H68O11/c1-12-17-28(39)36(16-5)19-21(7)38(46,49-36)35(11)18-20(6)32(47-35)25(13-2)30(41)22(8)29(40)23(9)33-26(14-3)31(42)24(10)37(45,48-33)27(15-4)34(43)44/h20-29,31-33,39-40,42,45-46H,12-19H2,1-11H3,(H,43,44)/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29+,31+,32-,33-,35+,36+,37-,38-/m1/s1

InChI Key:

NZJHONRWXITMMC-SHVTYPMQSA-N

SMILES:

CCC[C@@H]([C@@]1(CC)C[C@H]([C@](O1)(O)[C@]1(C)C[C@@H]([C@H](O1)[C@H](C(=O)[C@H]([C@H]([C@@H]([C@H]1O[C@](O)([C@H]([C@@H]([C@@H]1CC)O)C)[C@H](C(=O)O)CC)C)O)C)CC)C)C)O

Properties

Complexity:

1140

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

700.476g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

700.951g/mol

Monoisotopic Mass:

700.476g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

183A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.4

Literature

Title	Journal
Inostamycin prevents malignant phenotype of cancer: inhibition of phosphatidylinositol synthesis provides a therapeutic advantage for head and neck squamous cell carcinoma.	Cell biology international 20100201
[Study of the novel compounds modulating signal transduction system from microbial origin].	The Japanese journal of antibiotics 20010301
Cytostatic effect of inostamycin, an inhibitor of cytidine 5'-diphosphate 1,2-diacyl-sn-glycerol (CDP-DG): inositol transferase, on oral squamous cell carcinoma cell lines.	Cell biology international 20010101
Potentiation of paclitaxel cytotoxicity by inostamycin in human small cell lung carcinoma, Ms-1 cells.	Japanese journal of cancer research : Gann 19980901