(8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid

C59H71FN6O18S2 — CID 167571803

About (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid

(8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid (PubChem CID 167571803) has the molecular formula C59H71FN6O18S2 and a molecular weight of 1235.37 g/mol. Its IUPAC name is (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid.

Molecular Properties

• Compound Name: (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid
• PubChem CID: 167571803
• Molecular Formula: C59H71FN6O18S2
• Molecular Weight: 1235.37 g/mol
• Exact Mass: 1234.43
• IUPAC Name: (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCN(CCS(C)(=O)=O)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)C(CCCCN2C(=O)CC(C)C2=O)S(=O)(=O)O)C(C)C)cc1)CC3
• InChI: InChI=1S/C59H71FN6O18S2/c1-8-59(76)41-24-45-53-39(26-66(45)56(73)40(41)28-83-57(59)74)52-43(17-16-37-33(5)42(60)25-44(63-53)51(37)52)62-49(69)29-82-30-64(19-20-85(7,77)78)58(75)84-27-36-14-12-35(13-15-36)22-46(67)34(6)61-54(71)38(31(2)3)23-47(68)48(86(79,80)81)11-9-10-18-65-50(70)21-32(4)55(65)72/h12-15,24-25,31-32,34,38,43,48,76H,8-11,16-23,26-30H2,1-7H3,(H,61,71)(H,62,69)(H,79,80,81)/t32?,34-,38-,43-,48?,59-/m0/s1
• InChIKey: SUTTVELREVWOKC-KWYHLGCWSA-N
• XLogP: 3.96
• TPSA: 338.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.37
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid?

The IUPAC name of (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid (CID 167571803) is (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid.

What is the SMILES notation for (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid?

The canonical SMILES for (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCN(CCS(C)(=O)=O)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)C(CCCCN2C(=O)CC(C)C2=O)S(=O)(=O)O)C(C)C)cc1)CC3.

What is the InChIKey of (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid?

The InChIKey is SUTTVELREVWOKC-KWYHLGCWSA-N. The full InChI is InChI=1S/C59H71FN6O18S2/c1-8-59(76)41-24-45-53-39(26-66(45)56(73)40(41)28-83-57(59)74)52-43(17-16-37-33(5)42(60)25-44(63-53)51(37)52)62-49(69)29-82-30-64(19-20-85(7,77)78)58(75)84-27-36-14-12-35(13-15-36)22-46(67)34(6)61-54(71)38(31(2)3)23-47(68)48(86(79,80)81)11-9-10-18-65-50(70)21-32(4)55(65)72/h12-15,24-25,31-32,34,38,43,48,76H,8-11,16-23,26-30H2,1-7H3,(H,61,71)(H,62,69)(H,79,80,81)/t32?,34-,38-,43-,48?,59-/m0/s1.

What are the key properties of (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid?

(8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid has a molecular weight of 1235.37 g/mol, XLogP of 3.96, 26 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-[[(2S)-4-[4-[[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-9-methyl-1-(3-methyl-2,5-dioxopyrrolidin-1-yl)-6-oxodecane-5-sulfonic acid is sourced from PubChem (CID 167571803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).