(1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid

C74H82Cl7F3N6O15 — CID 54591466

IUPAC(1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](OCc3ccc(Cl)cc3)[C@@H](O[C@@H]3[C@@H](OCc4ccc(Cl)cc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OCc4ccc(Cl)cc4)[C@H](OCc4ccc(Cl)cc4)[C@H]3N)O[C@@H]2COCc2ccc(Cl)cc2)[C@H](N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C72H81Cl7N6O13.C2HF3O2/c73-47-15-1-40(2-16-47)32-86-39-58-65(97-71-60(85)67(91-37-45-11-25-52(78)26-12-45)64(57(31-81)94-71)89-35-43-7-21-50(76)22-8-43)69(92-38-46-13-27-53(79)28-14-46)72(95-58)98-68-61(87-33-41-3-17-48(74)18-4-41)54(82)29-55(83)62(68)96-70-59(84)66(90-36-44-9-23-51(77)24-10-44)63(56(30-80)93-70)88-34-42-5-19-49(75)20-6-42;3-2(4,5)1(6)7/h1-28,54-72H,29-39,80-85H2;(H,6,7)/t54-,55+,56-,57+,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-;/m1./s1
InChIKeyPIRLVSFVKOWPOD-ACPAARCSSA-N
MW1600.66 g/mol
LogP11.88
Rot. Bonds30

About (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid

(1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 54591466) has the molecular formula C74H82Cl7F3N6O15 and a molecular weight of 1600.66 g/mol. Its IUPAC name is (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID54591466
Molecular FormulaC74H82Cl7F3N6O15
Molecular Weight1600.66 g/mol
Exact Mass1596.36
IUPAC Name(1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](OCc3ccc(Cl)cc3)[C@@H](O[C@@H]3[C@@H](OCc4ccc(Cl)cc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OCc4ccc(Cl)cc4)[C@H](OCc4ccc(Cl)cc4)[C@H]3N)O[C@@H]2COCc2ccc(Cl)cc2)[C@H](N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C72H81Cl7N6O13.C2HF3O2/c73-47-15-1-40(2-16-47)32-86-39-58-65(97-71-60(85)67(91-37-45-11-25-52(78)26-12-45)64(57(31-81)94-71)89-35-43-7-21-50(76)22-8-43)69(92-38-46-13-27-53(79)28-14-46)72(95-58)98-68-61(87-33-41-3-17-48(74)18-4-41)54(82)29-55(83)62(68)96-70-59(84)66(90-36-44-9-23-51(77)24-10-44)63(56(30-80)93-70)88-34-42-5-19-49(75)20-6-42;3-2(4,5)1(6)7/h1-28,54-72H,29-39,80-85H2;(H,6,7)/t54-,55+,56-,57+,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-;/m1./s1
InChIKeyPIRLVSFVKOWPOD-ACPAARCSSA-N
XLogP11.88
TPSA313.41 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001600.66
LogP ≤ 511.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid (CID 54591466) is (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid is NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCc3ccc(Cl)cc3)[C@@H](O[C@@H]3[C@@H](OCc4ccc(Cl)cc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OCc4ccc(Cl)cc4)[C@H](OCc4ccc(Cl)cc4)[C@H]3N)O[C@@H]2COCc2ccc(Cl)cc2)[C@H](N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is PIRLVSFVKOWPOD-ACPAARCSSA-N. The full InChI is InChI=1S/C72H81Cl7N6O13.C2HF3O2/c73-47-15-1-40(2-16-47)32-86-39-58-65(97-71-60(85)67(91-37-45-11-25-52(78)26-12-45)64(57(31-81)94-71)89-35-43-7-21-50(76)22-8-43)69(92-38-46-13-27-53(79)28-14-46)72(95-58)98-68-61(87-33-41-3-17-48(74)18-4-41)54(82)29-55(83)62(68)96-70-59(84)66(90-36-44-9-23-51(77)24-10-44)63(56(30-80)93-70)88-34-42-5-19-49(75)20-6-42;3-2(4,5)1(6)7/h1-28,54-72H,29-39,80-85H2;(H,6,7)/t54-,55+,56-,57+,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-;/m1./s1.
What are the key properties of (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid?
(1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 1600.66 g/mol, XLogP of 11.88, 30 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54591466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).