methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate

C50H57F3N2O17 — CID 170738426

About methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate (PubChem CID 170738426) has the molecular formula C50H57F3N2O17 and a molecular weight of 1015.00 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate
• PubChem CID: 170738426
• Molecular Formula: C50H57F3N2O17
• Molecular Weight: 1015.00 g/mol
• Exact Mass: 1014.36
• IUPAC Name: methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate
• SMILES: CCN(COCC(=O)[C@@]12O[C@H](c3cccc(F)c3)O[C@@H]1CC1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O)c(N)c1
• InChI: InChI=1S/C50H57F3N2O17/c1-7-55(46(63)66-21-26-11-12-35(34(54)15-26)69-45-39(61)40(67-24(2)56)41(68-25(3)57)42(71-45)43(62)64-6)23-65-22-37(60)50-38(70-44(72-50)27-9-8-10-28(51)16-27)19-30-31-18-33(52)32-17-29(58)13-14-47(32,4)49(31,53)36(59)20-48(30,50)5/h8-17,30-31,33,36,38-42,44-45,59,61H,7,18-23,54H2,1-6H3/t30?,31-,33-,36-,38+,39+,40+,41-,42-,44+,45+,47-,48-,49-,50+/m0/s1
• InChIKey: DAQYPBRSVHGCOH-CJMKTVJOSA-N
• XLogP: 4.19
• TPSA: 255.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.00
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate (CID 170738426) is methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate is CCN(COCC(=O)[C@@]12O[C@H](c3cccc(F)c3)O[C@@H]1CC1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O)c(N)c1.

What is the InChIKey of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate?

The InChIKey is DAQYPBRSVHGCOH-CJMKTVJOSA-N. The full InChI is InChI=1S/C50H57F3N2O17/c1-7-55(46(63)66-21-26-11-12-35(34(54)15-26)69-45-39(61)40(67-24(2)56)41(68-25(3)57)42(71-45)43(62)64-6)23-65-22-37(60)50-38(70-44(72-50)27-9-8-10-28(51)16-27)19-30-31-18-33(52)32-17-29(58)13-14-47(32,4)49(31,53)36(59)20-48(30,50)5/h8-17,30-31,33,36,38-42,44-45,59,61H,7,18-23,54H2,1-6H3/t30?,31-,33-,36-,38+,39+,40+,41-,42-,44+,45+,47-,48-,49-,50+/m0/s1.

What are the key properties of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate?

methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate has a molecular weight of 1015.00 g/mol, XLogP of 4.19, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-amino-4-[[[2-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-5-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 170738426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).