(2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H30FN3O13 — CID 176814652

About (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176814652) has the molecular formula C31H30FN3O13 and a molecular weight of 671.59 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 176814652
• Molecular Formula: C31H30FN3O13
• Molecular Weight: 671.59 g/mol
• Exact Mass: 671.18
• IUPAC Name: (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(O)c3c1c2[C@@H](NC(=O)COC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC3
• InChI: InChI=1S/C31H30FN3O13/c1-2-31(45)13-5-17-21-11(7-35(17)27(41)12(13)8-47-30(31)44)20-15(4-3-10-19(20)16(34-21)6-14(32)22(10)37)33-18(36)9-46-29-25(40)23(38)24(39)26(48-29)28(42)43/h5-6,15,23-26,29,37-40,45H,2-4,7-9H2,1H3,(H,33,36)(H,42,43)/t15-,23-,24-,25+,26-,29?,31-/m0/s1
• InChIKey: OIFIXJKVRBYKSH-OMCQPJSVSA-N
• XLogP: -1.06
• TPSA: 247.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.59
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176814652) is (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(O)c3c1c2[C@@H](NC(=O)COC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC3.

What is the InChIKey of (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is OIFIXJKVRBYKSH-OMCQPJSVSA-N. The full InChI is InChI=1S/C31H30FN3O13/c1-2-31(45)13-5-17-21-11(7-35(17)27(41)12(13)8-47-30(31)44)20-15(4-3-10-19(20)16(34-21)6-14(32)22(10)37)33-18(36)9-46-29-25(40)23(38)24(39)26(48-29)28(42)43/h5-6,15,23-26,29,37-40,45H,2-4,7-9H2,1H3,(H,33,36)(H,42,43)/t15-,23-,24-,25+,26-,29?,31-/m0/s1.

What are the key properties of (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 671.59 g/mol, XLogP of -1.06, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-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]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176814652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).