ISDA: 9TYV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KB5

IUPAC Name: Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer(d18:1/24:1

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCC(O[C@H]2CCO[C@H](O[C@H]3CCCOC3)C2)OC1

InChI: InChI=1S/C15H26O5/c1-2-8-17-14(5-1)19-12-6-9-18-15(10-12)20-13-4-3-7-16-11-13/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1

InChI Key: RJKJZISIUPIWAK-ZQDZILKHSA-N

Physiochemical Descriptor:

Formula: C65 H118 N2 O21

Molecular weight: 1263.633

Hydrogen Bond Acceptor: 21

Hydrogen Bond Donor: 14

Rotatable Bonds: 64

Heavy Atoms: 88

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-acetamido-2-[2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(~{E},2~{S},3~{R})-3-oxidanyl-2-(tetracos-14-enoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h19-20,36,38,46-51,53-63,68-70,72-74,76-80H,4-18,21-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b20-19-,38-36+/t46-,47+,48?,49?,50?,51+,53?,54?,55?,56+,57+,58?,59+,60?,61?,62+,63?,65?/m0/s1
InChIKey	InChI	1.06	BGMMKNTYKZAIDF-KFCZHOSASA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC\C=C/CCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCCCCC=CCCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC=CCCCCCCCCC)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC=CCCCCCCCCC)O