(1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid

C27H51F3N4O13 — CID 46887616

About (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid

(1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 46887616) has the molecular formula C27H51F3N4O13 and a molecular weight of 696.71 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 46887616
• Molecular Formula: C27H51F3N4O13
• Molecular Weight: 696.71 g/mol
• Exact Mass: 696.34
• IUPAC Name: (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid
• SMILES: COC[C@H]1O[C@H](O[C@@H]2[C@@H](OC)[C@H](OC3O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@@H](N)C[C@H]2N)[C@H](OC)[C@@H](N)[C@@H]1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H50N4O11.C2HF3O2/c1-30-10-14-18(31-2)15(29)20(33-4)24(38-14)39-16-11(27)8-12(28)17(21(16)34-5)40-25-23(36-7)22(35-6)19(32-3)13(9-26)37-25;3-2(4,5)1(6)7/h11-25H,8-10,26-29H2,1-7H3;(H,6,7)/t11-,12+,13-,14-,15+,16+,17-,18-,19-,20-,21-,22+,23-,24-,25?;/m1./s1
• InChIKey: ZBCZJBLIJVBYPL-ANKBJSIESA-N
• XLogP: -2.08
• TPSA: 242.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.71
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid (CID 46887616) is (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid is COC[C@H]1O[C@H](O[C@@H]2[C@@H](OC)[C@H](OC3O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@@H](N)C[C@H]2N)[C@H](OC)[C@@H](N)[C@@H]1OC.O=C(O)C(F)(F)F.

What is the InChIKey of (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is ZBCZJBLIJVBYPL-ANKBJSIESA-N. The full InChI is InChI=1S/C25H50N4O11.C2HF3O2/c1-30-10-14-18(31-2)15(29)20(33-4)24(38-14)39-16-11(27)8-12(28)17(21(16)34-5)40-25-23(36-7)22(35-6)19(32-3)13(9-26)37-25;3-2(4,5)1(6)7/h11-25H,8-10,26-29H2,1-7H3;(H,6,7)/t11-,12+,13-,14-,15+,16+,17-,18-,19-,20-,21-,22+,23-,24-,25?;/m1./s1.

What are the key properties of (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid?

(1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 696.71 g/mol, XLogP of -2.08, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46887616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).