ISDA: 21FO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CA7

IUPAC Name: 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C(CCCO[C@H]1CC[C@H](O[C@@H]2CCCCO2)CO1)CCCC1CCCCC1

InChI: InChI=1S/C23H42O4/c1(2-5-11-20-12-6-4-7-13-20)3-9-17-24-22-16-15-21(19-26-22)27-23-14-8-10-18-25-23/h20-23H,1-19H2/t21-,22+,23+/m0/s1

InChI Key: FHWHMRXNGDJIEV-YTFSRNRJSA-N

Physiochemical Descriptor:

Formula: C25 H46 O11

Molecular weight: 522.626

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 7

Rotatable Bonds: 20

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits	1.7.2	(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(7-cyclohexylheptoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(CCCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
SMILES_CANONICAL	CACTVS	3.370	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.370	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C1CCC(CC1)CCCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
SMILES	OpenEye OEToolkits	1.7.2	C1CCC(CC1)CCCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C25H46O11/c26-13-16-18(28)19(29)21(31)25(34-16)36-23-17(14-27)35-24(22(32)20(23)30)33-12-8-3-1-2-5-9-15-10-6-4-7-11-15/h15-32H,1-14H2/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-/m1/s1
InChIKey	InChI	1.03	BEKAVONQUWHNMM-IYBATYGCSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	11620616
ZINC	ZINC000098208730