(2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide

C114H147F2N11O34 — CID 159320856

About (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide

(2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide (PubChem CID 159320856) has the molecular formula C114H147F2N11O34 and a molecular weight of 2253.47 g/mol. Its IUPAC name is (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide.

Molecular Properties

• Compound Name: (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide
• PubChem CID: 159320856
• Molecular Formula: C114H147F2N11O34
• Molecular Weight: 2253.47 g/mol
• Exact Mass: 2252.01
• IUPAC Name: (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)CCC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)[C@H](CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CN4C(=O)CC(C)C4=O)c(C)c(F)cc3nc2-1.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CCCCC(C)=O)C(C)C)c(C)c(F)cc3nc2-1
• InChI: InChI=1S/C60H73FN6O18.C54H74FN5O16/c1-4-60(83)40-25-45-54-35(27-66(45)58(81)39(40)30-85-59(60)82)24-38-37(33(3)41(61)26-43(38)65-54)12-8-9-21-84-31-62-50(74)19-17-47(71)44(23-34-10-6-5-7-11-34)64-51(75)20-18-46(70)42(63-52(76)28-67-53(77)22-32(2)57(67)80)15-13-36(69)14-16-48(72)55(78)56(79)49(73)29-68;1-7-54(74)38-21-41-47-33(24-60(41)52(72)37(38)26-76-53(54)73)20-36-35(31(6)39(55)22-40(36)58-47)14-10-11-17-75-27-57-50(70)29(4)18-42(64)46(28(2)3)59-51(71)32(19-34(63)13-9-8-12-30(5)62)15-16-45(67)56-23-43(65)48(68)49(69)44(66)25-61/h5-7,10-11,24-26,32,42,44,48-49,55-56,68,72-73,78-79,83H,4,8-9,12-23,27-31H2,1-3H3,(H,62,74)(H,63,76)(H,64,75);20-22,28-29,32,43-44,46,48-49,61,65-66,68-69,74H,7-19,23-27H2,1-6H3,(H,56,67)(H,57,70)(H,59,71)/t32?,42-,44-,48-,49+,55+,56+,60-;29-,32-,43+,44-,46+,48-,49-,54+/m01/s1
• InChIKey: LDSZVUOXMXCLCT-DZKLECGISA-N
• XLogP: 2.54
• TPSA: 698.00 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 38
• Rotatable Bonds: 63
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2253.47
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	38

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide?

The IUPAC name of (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide (CID 159320856) is (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide.

What is the SMILES notation for (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide?

The canonical SMILES for (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)CCC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)[C@H](CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CN4C(=O)CC(C)C4=O)c(C)c(F)cc3nc2-1.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CCCCC(C)=O)C(C)C)c(C)c(F)cc3nc2-1.

What is the InChIKey of (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide?

The InChIKey is LDSZVUOXMXCLCT-DZKLECGISA-N. The full InChI is InChI=1S/C60H73FN6O18.C54H74FN5O16/c1-4-60(83)40-25-45-54-35(27-66(45)58(81)39(40)30-85-59(60)82)24-38-37(33(3)41(61)26-43(38)65-54)12-8-9-21-84-31-62-50(74)19-17-47(71)44(23-34-10-6-5-7-11-34)64-51(75)20-18-46(70)42(63-52(76)28-67-53(77)22-32(2)57(67)80)15-13-36(69)14-16-48(72)55(78)56(79)49(73)29-68;1-7-54(74)38-21-41-47-33(24-60(41)52(72)37(38)26-76-53(54)73)20-36-35(31(6)39(55)22-40(36)58-47)14-10-11-17-75-27-57-50(70)29(4)18-42(64)46(28(2)3)59-51(71)32(19-34(63)13-9-8-12-30(5)62)15-16-45(67)56-23-43(65)48(68)49(69)44(66)25-61/h5-7,10-11,24-26,32,42,44,48-49,55-56,68,72-73,78-79,83H,4,8-9,12-23,27-31H2,1-3H3,(H,62,74)(H,63,76)(H,64,75);20-22,28-29,32,43-44,46,48-49,61,65-66,68-69,74H,7-19,23-27H2,1-6H3,(H,56,67)(H,57,70)(H,59,71)/t32?,42-,44-,48-,49+,55+,56+,60-;29-,32-,43+,44-,46+,48-,49-,54+/m01/s1.

What are the key properties of (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide?

(2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide has a molecular weight of 2253.47 g/mol, XLogP of 2.54, 63 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,7-dioxooctyl)-N-[(3S,6R)-7-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide;(5S,11S,12R,13R,14R)-N-[(2S)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide is sourced from PubChem (CID 159320856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).