(2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H29FN2O13 — CID 176814643

About (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176814643) has the molecular formula C31H29FN2O13 and a molecular weight of 656.57 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 176814643
• Molecular Formula: C31H29FN2O13
• Molecular Weight: 656.57 g/mol
• Exact Mass: 656.17
• IUPAC Name: (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(OC(=O)COC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(O)c3c1c2CCC3
• InChI: InChI=1S/C31H29FN2O13/c1-2-31(47-19(35)10-44-29-25(39)23(37)24(38)26(46-29)28(41)42)15-6-18-21-13(8-34(18)27(40)14(15)9-45-30(31)43)11-4-3-5-12-20(11)17(33-21)7-16(32)22(12)36/h6-7,23-26,29,36-39H,2-5,8-10H2,1H3,(H,41,42)/t23-,24-,25+,26-,29?,31-/m0/s1
• InChIKey: DVWPKWPNMZBOSP-UCHFJGRISA-N
• XLogP: -0.13
• TPSA: 224.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.57
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176814643) is (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(OC(=O)COC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(O)c3c1c2CCC3.

What is the InChIKey of (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DVWPKWPNMZBOSP-UCHFJGRISA-N. The full InChI is InChI=1S/C31H29FN2O13/c1-2-31(47-19(35)10-44-29-25(39)23(37)24(38)26(46-29)28(41)42)15-6-18-21-13(8-34(18)27(40)14(15)9-45-30(31)43)11-4-3-5-12-20(11)17(33-21)7-16(32)22(12)36/h6-7,23-26,29,36-39H,2-5,8-10H2,1H3,(H,41,42)/t23-,24-,25+,26-,29?,31-/m0/s1.

What are the key properties of (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 656.57 g/mol, XLogP of -0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-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-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176814643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).