(1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate

C105H198N16O26 — CID 158861957

IUPAC(1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate
SMILESCN[C@H]1[C@@H](C)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(C(C)C)[C@@H](C)[C@H](C)C3N)[C@@H]2C)OCC1(C)C.CN[C@H]1[C@@H](C)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(C(C)C)[C@@H](C)[C@H](C)C3N)[C@@H]2C)OCC1(C)OC(=O)c1ccccc1.CN[C@H]1[C@@H](C)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(C(C)C)[C@@H](C)[C@H](C)C3N)[C@@H]2C)OCC1(C)OC(C)=O.CN[C@H]1[C@@H](O)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC([C@@H](C)O)[C@@H](O)[C@H](O)C3N)[C@@H]2O)OCC1(C)O
InChIInChI=1S/C32H54N4O6.C27H52N4O6.C26H52N4O4.C20H40N4O10/c1-16(2)25-18(4)17(3)24(35)31(39-25)41-27-19(5)26(22(33)14-23(27)34)40-30-20(6)28(36-8)32(7,15-38-30)42-29(37)21-12-10-9-11-13-21;1-12(2)21-14(4)13(3)20(30)26(34-21)36-23-15(5)22(18(28)10-19(23)29)35-25-16(6)24(31-9)27(8,11-33-25)37-17(7)32;1-12(2)20-14(4)13(3)19(29)25(32-20)34-22-15(5)21(17(27)10-18(22)28)33-24-16(6)23(30-9)26(7,8)11-31-24;1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h9-13,16-20,22-28,30-31,36H,14-15,33-35H2,1-8H3;12-16,18-26,31H,10-11,28-30H2,1-9H3;12-25,30H,10-11,27-29H2,1-9H3;6-19,24-30H,4-5,21-23H2,1-3H3/t17-,18-,19+,20+,22+,23?,24?,25?,26?,27-,28-,30?,31+,32?;13-,14-,15+,16+,18+,19?,20?,21?,22?,23-,24-,25?,26+,27?;13-,14-,15+,16+,17+,18?,19?,20?,21?,22-,23-,24?,25+;6-,7?,8-,9?,10-,11+,12+,13-,14?,15-,16?,17+,18-,19?,20?/m0001/s1
InChIKeyJATOMISRHPFSRU-ZWWSSHFTSA-N
MW2100.82 g/mol
LogP0.39
Rot. Bonds27

About (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate

(1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate (PubChem CID 158861957) has the molecular formula C105H198N16O26 and a molecular weight of 2100.82 g/mol. Its IUPAC name is (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate.

Molecular Properties

Compound Name(1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate
PubChem CID158861957
Molecular FormulaC105H198N16O26
Molecular Weight2100.82 g/mol
Exact Mass2099.47
IUPAC Name(1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate
SMILESCN[C@H]1[C@@H](C)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(C(C)C)[C@@H](C)[C@H](C)C3N)[C@@H]2C)OCC1(C)C.CN[C@H]1[C@@H](C)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(C(C)C)[C@@H](C)[C@H](C)C3N)[C@@H]2C)OCC1(C)OC(=O)c1ccccc1.CN[C@H]1[C@@H](C)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(C(C)C)[C@@H](C)[C@H](C)C3N)[C@@H]2C)OCC1(C)OC(C)=O.CN[C@H]1[C@@H](O)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC([C@@H](C)O)[C@@H](O)[C@H](O)C3N)[C@@H]2O)OCC1(C)O
InChIInChI=1S/C32H54N4O6.C27H52N4O6.C26H52N4O4.C20H40N4O10/c1-16(2)25-18(4)17(3)24(35)31(39-25)41-27-19(5)26(22(33)14-23(27)34)40-30-20(6)28(36-8)32(7,15-38-30)42-29(37)21-12-10-9-11-13-21;1-12(2)21-14(4)13(3)20(30)26(34-21)36-23-15(5)22(18(28)10-19(23)29)35-25-16(6)24(31-9)27(8,11-33-25)37-17(7)32;1-12(2)20-14(4)13(3)19(29)25(32-20)34-22-15(5)21(17(27)10-18(22)28)33-24-16(6)23(30-9)26(7,8)11-31-24;1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h9-13,16-20,22-28,30-31,36H,14-15,33-35H2,1-8H3;12-16,18-26,31H,10-11,28-30H2,1-9H3;12-25,30H,10-11,27-29H2,1-9H3;6-19,24-30H,4-5,21-23H2,1-3H3/t17-,18-,19+,20+,22+,23?,24?,25?,26?,27-,28-,30?,31+,32?;13-,14-,15+,16+,18+,19?,20?,21?,22?,23-,24-,25?,26+,27?;13-,14-,15+,16+,17+,18?,19?,20?,21?,22-,23-,24?,25+;6-,7?,8-,9?,10-,11+,12+,13-,14?,15-,16?,17+,18-,19?,20?/m0001/s1
InChIKeyJATOMISRHPFSRU-ZWWSSHFTSA-N
XLogP0.39
TPSA682.02 Ų
H-Bond Donors22
H-Bond Acceptors42
Rotatable Bonds27
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002100.82
LogP ≤ 50.39
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1042

Analyze (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 50990066
(3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
CID 131664887
acetic acid;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 169440916
(2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol
CID 58160628
(2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 139025017
(5R)-2-[(4S,6R)-4,6-diamino-3-[(2R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 174007725
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
CID 154723975
(2S,3S,4R,5S)-2-[(1S,2R,3S,4R,6R)-4,6-diamino-3-[[(2S,3S)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 163001390
N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(3R,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-3-yl]oxy-2-hydroxycyclohexyl]benzamide
CID 174077027
(2R,3R,4R,5R)-2-[(1R,2S,3S,4S,6R)-4-amino-3-[(2S,3S,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 163088705
(2S,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 12899628
(3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 70816526

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate?
The IUPAC name of (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate (CID 158861957) is (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate.
What is the SMILES notation for (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate?
The canonical SMILES for (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate is CN[C@H]1[C@@H](C)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(C(C)C)[C@@H](C)[C@H](C)C3N)[C@@H]2C)OCC1(C)C.CN[C@H]1[C@@H](C)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(C(C)C)[C@@H](C)[C@H](C)C3N)[C@@H]2C)OCC1(C)OC(=O)c1ccccc1.CN[C@H]1[C@@H](C)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(C(C)C)[C@@H](C)[C@H](C)C3N)[C@@H]2C)OCC1(C)OC(C)=O.CN[C@H]1[C@@H](O)C(OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC([C@@H](C)O)[C@@H](O)[C@H](O)C3N)[C@@H]2O)OCC1(C)O.
What is the InChIKey of (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate?
The InChIKey is JATOMISRHPFSRU-ZWWSSHFTSA-N. The full InChI is InChI=1S/C32H54N4O6.C27H52N4O6.C26H52N4O4.C20H40N4O10/c1-16(2)25-18(4)17(3)24(35)31(39-25)41-27-19(5)26(22(33)14-23(27)34)40-30-20(6)28(36-8)32(7,15-38-30)42-29(37)21-12-10-9-11-13-21;1-12(2)21-14(4)13(3)20(30)26(34-21)36-23-15(5)22(18(28)10-19(23)29)35-25-16(6)24(31-9)27(8,11-33-25)37-17(7)32;1-12(2)20-14(4)13(3)19(29)25(32-20)34-22-15(5)21(17(27)10-18(22)28)33-24-16(6)23(30-9)26(7,8)11-31-24;1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h9-13,16-20,22-28,30-31,36H,14-15,33-35H2,1-8H3;12-16,18-26,31H,10-11,28-30H2,1-9H3;12-25,30H,10-11,27-29H2,1-9H3;6-19,24-30H,4-5,21-23H2,1-3H3/t17-,18-,19+,20+,22+,23?,24?,25?,26?,27-,28-,30?,31+,32?;13-,14-,15+,16+,18+,19?,20?,21?,22?,23-,24-,25?,26+,27?;13-,14-,15+,16+,17+,18?,19?,20?,21?,22-,23-,24?,25+;6-,7?,8-,9?,10-,11+,12+,13-,14?,15-,16?,17+,18-,19?,20?/m0001/s1.
What are the key properties of (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate?
(1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate has a molecular weight of 2100.82 g/mol, XLogP of 0.39, 27 rotatable bonds, 22 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-5-methyl-6-[(3R,4S)-3,5,5-trimethyl-4-(methylamino)oxan-2-yl]oxycyclohexane-1,3-diamine;(3R,4S)-2-[(2S,3R,6R)-4,6-diamino-3-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] acetate;[(4S,5R)-6-[(2R,3S,6R)-4,6-diamino-3-[(2R,4S,5S)-3-amino-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-methylcyclohexyl]oxy-3,5-dimethyl-4-(methylamino)oxan-3-yl] benzoate is sourced from PubChem (CID 158861957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).