(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane

C69H113N9O27 — CID 160754529

About (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane

(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane (PubChem CID 160754529) has the molecular formula C69H113N9O27 and a molecular weight of 1500.70 g/mol. Its IUPAC name is (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane
• PubChem CID: 160754529
• Molecular Formula: C69H113N9O27
• Molecular Weight: 1500.70 g/mol
• Exact Mass: 1499.77
• IUPAC Name: (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane
• SMILES: C.C.CC1C[C@@H]2OC(O[C@H]3OC(CO)[C@@H](C)[C@H](O)C3O)C3C(OC(=O)N3C)C2O[C@@H]1O[C@@H]1C(NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C(O)[C@H]1O.CNC1C(O[C@H]2OC(CO)[C@@H](NCC3(N)CCCC3)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O
• InChI: InChI=1S/C40H53N3O16.C27H52N6O11.2CH4/c1-19-14-25-33(34-27(43(3)40(51)58-34)36(54-25)59-37-31(48)28(45)20(2)26(16-44)55-37)57-35(19)56-32-24(42-39(50)53-18-22-12-8-5-9-13-22)15-23(29(46)30(32)47)41-38(49)52-17-21-10-6-4-7-11-21;1-32-16-19(37)23-13(7-12(30)24(43-23)42-22-11(29)6-10(28)17(35)20(22)38)40-25(16)44-26-21(39)18(36)15(14(8-34)41-26)33-9-27(31)4-2-3-5-27;;/h4-13,19-20,23-37,44-48H,14-18H2,1-3H3,(H,41,49)(H,42,50);10-26,32-39H,2-9,28-31H2,1H3;2*1H4/t19?,20-,23-,24?,25+,26?,27?,28+,29?,30-,31?,32-,33?,34?,35+,36?,37-;10-,11?,12?,13+,14?,15-,16?,17?,18+,19?,20-,21?,22-,23?,24+,25?,26-;;/m11../s1
• InChIKey: RXGJHBZSFXRDCH-YPUCOQODSA-N
• XLogP: -4.30
• TPSA: 549.17 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.70
LogP ≤ 5	-4.30
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane?

The IUPAC name of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane (CID 160754529) is (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane.

What is the SMILES notation for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane?

The canonical SMILES for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane is C.C.CC1C[C@@H]2OC(O[C@H]3OC(CO)[C@@H](C)[C@H](O)C3O)C3C(OC(=O)N3C)C2O[C@@H]1O[C@@H]1C(NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C(O)[C@H]1O.CNC1C(O[C@H]2OC(CO)[C@@H](NCC3(N)CCCC3)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.

What is the InChIKey of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane?

The InChIKey is RXGJHBZSFXRDCH-YPUCOQODSA-N. The full InChI is InChI=1S/C40H53N3O16.C27H52N6O11.2CH4/c1-19-14-25-33(34-27(43(3)40(51)58-34)36(54-25)59-37-31(48)28(45)20(2)26(16-44)55-37)57-35(19)56-32-24(42-39(50)53-18-22-12-8-5-9-13-22)15-23(29(46)30(32)47)41-38(49)52-17-21-10-6-4-7-11-21;1-32-16-19(37)23-13(7-12(30)24(43-23)42-22-11(29)6-10(28)17(35)20(22)38)40-25(16)44-26-21(39)18(36)15(14(8-34)41-26)33-9-27(31)4-2-3-5-27;;/h4-13,19-20,23-37,44-48H,14-18H2,1-3H3,(H,41,49)(H,42,50);10-26,32-39H,2-9,28-31H2,1H3;2*1H4/t19?,20-,23-,24?,25+,26?,27?,28+,29?,30-,31?,32-,33?,34?,35+,36?,37-;10-,11?,12?,13+,14?,15-,16?,17?,18+,19?,20-,21?,22-,23?,24+,25?,26-;;/m11../s1.

What are the key properties of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane?

(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane has a molecular weight of 1500.70 g/mol, XLogP of -4.30, 20 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(1-aminocyclopentyl)methylamino]-6-(hydroxymethyl)oxane-3,4-diol;benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;methane is sourced from PubChem (CID 160754529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).