ISDA: 36OQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DK1

IUPAC Name: (3R,4R,5S,6R,9S,10S,12S,E)-12-((4-aminobutanoyl)oxy)-12-cyclohexyl-1-(N-ethylformamido)-4,10-dimethoxy-3,5,9-trimethyldodec-1-en-6-yl (R)-tetrahydrofuran-2-carboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(OCCCCCCCC1CCCCC1)[C@H]1C=CCO1

InChI: InChI=1S/C18H30O3/c19-18(17-13-9-15-20-17)21-14-8-3-1-2-5-10-16-11-6-4-7-12-16/h9,13,16-17H,1-8,10-12,14-15H2/t17-/m1/s1

InChI Key: HCJKVDNLFLQMKI-QGZVFWFLSA-N

Physiochemical Descriptor:

Formula: C35 H62 N2 O8

Molecular weight: 638.875

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 29

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-12-cyclohexyl-1-(N-ethylformamido)-4,10-dimethoxy-3,5,9-trimethyldodecan-6-yl (2R)-2,5-dihydrofuran-2-carboxylate
OpenEye OEToolkits	3.1.0.0	[(3~{R},4~{R},5~{S},6~{R},9~{S},10~{S},12~{S})-12-(4-azanylbutanoyloxy)-12-cyclohexyl-1-[ethyl(methanoyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-dodecan-6-yl] (2~{R})-2,5-dihydrofuran-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCCCC(=O)OC(CC(OC)C(C)CCC(OC(=O)C1C=CCO1)C(C)C(OC)C(C)CCN(C=O)CC)C1CCCCC1
InChI	InChI	1.06	InChI=1S/C35H62N2O8/c1-7-37(24-38)21-19-26(3)34(42-6)27(4)29(45-35(40)30-15-12-22-43-30)18-17-25(2)31(41-5)23-32(28-13-9-8-10-14-28)44-33(39)16-11-20-36/h12,15,24-32,34H,7-11,13-14,16-23,36H2,1-6H3/t25-,26+,27-,29+,30+,31-,32-,34+/m0/s1
InChIKey	InChI	1.06	JCNYBWLFDDRBKU-JLKPBJJASA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](OC(=O)CCCN)C1CCCCC1)OC)OC(=O)[C@@H]2OCC=C2)C=O
SMILES	CACTVS	3.385	CCN(CC[CH](C)[CH](OC)[CH](C)[CH](CC[CH](C)[CH](C[CH](OC(=O)CCCN)C1CCCCC1)OC)OC(=O)[CH]2OCC=C2)C=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC[C@@H](C)[C@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H](C1CCCCC1)OC(=O)CCCN)OC)OC(=O)[C@H]2C=CCO2)OC)C=O
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CCC(C)C(C(C)C(CCC(C)C(CC(C1CCCCC1)OC(=O)CCCN)OC)OC(=O)C2C=CCO2)OC)C=O

Feedback Form