RefChem:1093224

[(6S,9S,10S,12R,13S,14S,19S,22S,23S,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate

CAS: 31329-58-5

Molecular Formula	`C36H51NO10`
Molecular Weight	657.8 g/mol
LogP	2.1
Topological Polar Surface Area	158.0 A2
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	11
Rotatable Bonds	5
Exact Mass	657.3513
Heavy Atoms	47
Complexity	1270.0

Chemical Identifiers

CAS Number	31329-58-5
SMILES	`CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O`
InChIKey	`LQZYJVWXEFXUJG-IWIHHSMWSA-N`

📖 Product Overview

RefChem:1093224 (CAS: 31329-58-5) is a chemical compound with molecular formula C36H51NO10 and molecular weight 657.8 g/mol. Its IUPAC systematic name is [(6S,9S,10S,12R,13S,14S,19S,22S,23S,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate. LogP 2.1 Topological Polar Surface Area 158.0 A2 Hydrogen Bond Donors 5 Hydrogen Bond Acceptors 11 Rotatable Bonds 5 Exact Mass 657.3513 Heavy Atoms 47 Complexity 1270.0 InChI Key: LQZYJVWXEFXUJG-IWIHHSMWSA-N. SMILES: CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O.

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