ISDA: 9WO3

A1EX2
MG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EX2

IUPAC Name: 2-[7-(diethylamino)-2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]chromenylium-4-yl]-~{N}-[4-[2-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethylamino]-3-nitro-phenyl]sulfonyl-benzamide

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NS(=O)(=O)c1ccc(NCCS[C@@H]2CCCCO2)cc1)c1ccccc1-c1cc(-c2cc3ccccc3oc2=O)[o+]c2ccccc12

InChI: InChI=1S/C38H32N2O7S2/c41-37(40-49(43,44)27-18-16-26(17-19-27)39-20-22-48-36-15-7-8-21-45-36)30-12-3-2-10-28(30)31-24-35(46-34-14-6-4-11-29(31)34)32-23-25-9-1-5-13-33(25)47-38(32)42/h1-6,9-14,16-19,23-24,36,39H,7-8,15,20-22H2/p+1/t36-/m1/s1

InChI Key: GAKKQFYRPRSKGD-PSXMRANNSA-O

Physiochemical Descriptor:

Formula: C47 H52 N5 O13 S2

Molecular weight: 959.071

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 6

Rotatable Bonds: 26

Heavy Atoms: 67

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[7-(diethylamino)-2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]chromenylium-4-yl]-~{N}-[4-[2-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethylamino]-3-nitro-phenyl]sulfonyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C47H51N5O13S2/c1-5-50(6-2)28-14-13-27-21-35(46(58)64-38(27)22-28)40-25-34(32-17-15-29(23-39(32)63-40)51(7-3)8-4)31-11-9-10-12-33(31)45(57)49-67(61,62)30-16-18-36(37(24-30)52(59)60)48-19-20-66-47-44(56)43(55)42(54)41(26-53)65-47/h9-18,21-25,41-44,47-48,53-56H,5-8,19-20,26H2,1-4H3/p+1/t41-,42+,43+,44-,47+/m0/s1
InChIKey	InChI	1.06	BUHADKFLADGFSV-JANKNBMVSA-O
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3cc(c4ccc(cc4[o+]3)N(CC)CC)c5ccccc5C(=O)N[S](=O)(=O)c6ccc(NCCS[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)c(c6)[N+]([O-])=O
SMILES	CACTVS	3.385	CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3cc(c4ccc(cc4[o+]3)N(CC)CC)c5ccccc5C(=O)N[S](=O)(=O)c6ccc(NCCS[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)c(c6)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)c1ccc2c(cc([o+]c2c1)C3=Cc4ccc(cc4OC3=O)N(CC)CC)c5ccccc5C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCCS[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)c1ccc2c(cc([o+]c2c1)C3=Cc4ccc(cc4OC3=O)N(CC)CC)c5ccccc5C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCCSC7C(C(C(C(O7)CO)O)O)O

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