(2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide

C26H26FN3O6S — CID 170347311

About (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide

(2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide (PubChem CID 170347311) has the molecular formula C26H26FN3O6S and a molecular weight of 527.57 g/mol. Its IUPAC name is (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide
• PubChem CID: 170347311
• Molecular Formula: C26H26FN3O6S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.15
• IUPAC Name: (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide
• SMILES: CC[C@]1(O)c2cc3n(c(=O)c2COC1O)Cc1c-3nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)[C@@H](C)O)CS3
• InChI: InChI=1S/C26H26FN3O6S/c1-4-26(35)14-5-18-21-12(7-30(18)24(33)13(14)8-36-25(26)34)19-17(29-23(32)11(3)31)9-37-22-10(2)15(27)6-16(28-21)20(19)22/h5-6,11,17,25,31,34-35H,4,7-9H2,1-3H3,(H,29,32)/t11-,17+,25?,26+/m1/s1
• InChIKey: VTZVBLQMWUFKJO-WEHLMMCQSA-N
• XLogP: 1.96
• TPSA: 133.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide?

The IUPAC name of (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide (CID 170347311) is (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide.

What is the SMILES notation for (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide?

The canonical SMILES for (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide is CC[C@]1(O)c2cc3n(c(=O)c2COC1O)Cc1c-3nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)[C@@H](C)O)CS3.

What is the InChIKey of (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide?

The InChIKey is VTZVBLQMWUFKJO-WEHLMMCQSA-N. The full InChI is InChI=1S/C26H26FN3O6S/c1-4-26(35)14-5-18-21-12(7-30(18)24(33)13(14)8-36-25(26)34)19-17(29-23(32)11(3)31)9-37-22-10(2)15(27)6-16(28-21)20(19)22/h5-6,11,17,25,31,34-35H,4,7-9H2,1-3H3,(H,29,32)/t11-,17+,25?,26+/m1/s1.

What are the key properties of (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide?

(2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide has a molecular weight of 527.57 g/mol, XLogP of 1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-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]-2-hydroxypropanamide is sourced from PubChem (CID 170347311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).