methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate

C51H54FN5O20 — CID 165392512

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate (PubChem CID 165392512) has the molecular formula C51H54FN5O20 and a molecular weight of 1076.01 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate
• PubChem CID: 165392512
• Molecular Formula: C51H54FN5O20
• Molecular Weight: 1076.01 g/mol
• Exact Mass: 1075.33
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate
• SMILES: CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](NC(=O)OC(CNC(=O)OC(C)(C)C)c1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c([N+](=O)[O-])c1)CC3
• InChI: InChI=1S/C51H54FN5O20/c1-10-51(66)29-16-34-39-27(19-56(34)44(61)28(29)20-70-47(51)63)38-31(13-12-26-21(2)30(52)17-32(54-39)37(26)38)55-49(65)75-36(18-53-48(64)77-50(6,7)8)25-11-14-35(33(15-25)57(67)68)74-46-43(73-24(5)60)41(72-23(4)59)40(71-22(3)58)42(76-46)45(62)69-9/h11,14-17,31,36,40-43,46,66H,10,12-13,18-20H2,1-9H3,(H,53,64)(H,55,65)/t31-,36?,40+,41+,42+,43-,46-,51-/m1/s1
• InChIKey: APACNIRJSDRKJO-QBDLUSGTSA-N
• XLogP: 4.49
• TPSA: 324.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.01
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate (CID 165392512) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate is CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](NC(=O)OC(CNC(=O)OC(C)(C)C)c1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c([N+](=O)[O-])c1)CC3.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate?

The InChIKey is APACNIRJSDRKJO-QBDLUSGTSA-N. The full InChI is InChI=1S/C51H54FN5O20/c1-10-51(66)29-16-34-39-27(19-56(34)44(61)28(29)20-70-47(51)63)38-31(13-12-26-21(2)30(52)17-32(54-39)37(26)38)55-49(65)75-36(18-53-48(64)77-50(6,7)8)25-11-14-35(33(15-25)57(67)68)74-46-43(73-24(5)60)41(72-23(4)59)40(71-22(3)58)42(76-46)45(62)69-9/h11,14-17,31,36,40-43,46,66H,10,12-13,18-20H2,1-9H3,(H,53,64)(H,55,65)/t31-,36?,40+,41+,42+,43-,46-,51-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 1076.01 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[1-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 165392512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).