bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol

C73H135N7O47 — CID 161430818

About bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol

bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol (PubChem CID 161430818) has the molecular formula C73H135N7O47 and a molecular weight of 1862.89 g/mol. Its IUPAC name is bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol.

Molecular Properties

• Compound Name: bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol
• PubChem CID: 161430818
• Molecular Formula: C73H135N7O47
• Molecular Weight: 1862.89 g/mol
• Exact Mass: 1861.84
• IUPAC Name: bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol
• SMILES: CC1O[C@@H](O)C(O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.CC1O[C@H](O[C@@H]2C(CO)OC(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.CC1O[C@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(CO)OC(O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.CN.CN.NC1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.NC1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H43NO18.C19H33NO13.C13H23NO8.2C7H13NO4.2CH5N/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34;1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27;1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17;2*8-4-1-3(2-9)5(10)7(12)6(4)11;2*1-2/h2,6,8-39H,3-5H2,1H3;2,5,7-30H,3-4H2,1H3;2,4,6-21H,3H2,1H3;2*1,4-7,9-12H,2,8H2;2*2H2,1H3/t6?,8-,9?,10?,11+,12+,13-,14-,15-,16+,17+,18?,19?,20?,21+,22+,23?,24+,25+;5?,7-,8?,9+,10+,11-,12-,13-,14+,15?,16?,17+,18?,19+;4?,6-,7+,8+,9-,10-,11-,12?,13+;2*4?,5-,6+,7+;;/m00011../s1
• InChIKey: VXZGKRMHHBEJEL-LGLLIYAXSA-N
• XLogP: -25.36
• TPSA: 991.98 Ų
• H-Bond Donors: 45
• H-Bond Acceptors: 54
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.89
LogP ≤ 5	-25.36
H-Bond Donors ≤ 5	45
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol?

The IUPAC name of bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol (CID 161430818) is bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol.

What is the SMILES notation for bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol?

The canonical SMILES for bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol is CC1O[C@@H](O)C(O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.CC1O[C@H](O[C@@H]2C(CO)OC(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.CC1O[C@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(CO)OC(O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.CN.CN.NC1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.NC1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol?

The InChIKey is VXZGKRMHHBEJEL-LGLLIYAXSA-N. The full InChI is InChI=1S/C25H43NO18.C19H33NO13.C13H23NO8.2C7H13NO4.2CH5N/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34;1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27;1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17;2*8-4-1-3(2-9)5(10)7(12)6(4)11;2*1-2/h2,6,8-39H,3-5H2,1H3;2,5,7-30H,3-4H2,1H3;2,4,6-21H,3H2,1H3;2*1,4-7,9-12H,2,8H2;2*2H2,1H3/t6?,8-,9?,10?,11+,12+,13-,14-,15-,16+,17+,18?,19?,20?,21+,22+,23?,24+,25+;5?,7-,8?,9+,10+,11-,12-,13-,14+,15?,16?,17+,18?,19+;4?,6-,7+,8+,9-,10-,11-,12?,13+;2*4?,5-,6+,7+;;/m00011../s1.

What are the key properties of bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol?

bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol has a molecular weight of 1862.89 g/mol, XLogP of -25.36, 20 rotatable bonds, 45 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol is sourced from PubChem (CID 161430818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).