(1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol

C20H42N4O6 — CID 177466468

IUPAC(1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol
SMILESN[C@@H]1C[C@H](N)[C@@H](OCCCCCCCCO[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](O)[C@H]1O
InChIInChI=1S/C20H42N4O6/c21-11-9-13(23)19(17(27)15(11)25)29-7-5-3-1-2-4-6-8-30-20-14(24)10-12(22)16(26)18(20)28/h11-20,25-28H,1-10,21-24H2/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-/m1/s1
InChIKeyLLDVQFWELBGULN-KPUDSNMQSA-N
MW434.58 g/mol
LogP-2.34
Rot. Bonds11

About (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol

(1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol (PubChem CID 177466468) has the molecular formula C20H42N4O6 and a molecular weight of 434.58 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol
PubChem CID177466468
Molecular FormulaC20H42N4O6
Molecular Weight434.58 g/mol
Exact Mass434.31
IUPAC Name(1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol
SMILESN[C@@H]1C[C@H](N)[C@@H](OCCCCCCCCO[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](O)[C@H]1O
InChIInChI=1S/C20H42N4O6/c21-11-9-13(23)19(17(27)15(11)25)29-7-5-3-1-2-4-6-8-30-20-14(24)10-12(22)16(26)18(20)28/h11-20,25-28H,1-10,21-24H2/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-/m1/s1
InChIKeyLLDVQFWELBGULN-KPUDSNMQSA-N
XLogP-2.34
TPSA203.46 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 5-2.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol with MolForge

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Related Compounds

(1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol
CID 11628869
(1R,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol
CID 6102588
cis-(4S,6R)-4,6-diaminocyclohexane-1,2,3-triol
CID 25245099
(1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol
CID 98290063
(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol
CID 11513087
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-5-(6-aminohexoxy)-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 3013634
(1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol
CID 57203163
(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol
CID 11554518
(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[4-[4-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]phenoxy]phenyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol
CID 11585695
(1R,2R,3R,4S,5S)-5-aminocyclohexane-1,2,3,4-tetrol
CID 101174651
(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol
CID 90887918
(1R,2S,3R,4R,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 10397334

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol (CID 177466468) is (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol is N[C@@H]1C[C@H](N)[C@@H](OCCCCCCCCO[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol?
The InChIKey is LLDVQFWELBGULN-KPUDSNMQSA-N. The full InChI is InChI=1S/C20H42N4O6/c21-11-9-13(23)19(17(27)15(11)25)29-7-5-3-1-2-4-6-8-30-20-14(24)10-12(22)16(26)18(20)28/h11-20,25-28H,1-10,21-24H2/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol?
(1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol has a molecular weight of 434.58 g/mol, XLogP of -2.34, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol is sourced from PubChem (CID 177466468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).