(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C84H101Cl2F3N14O28S — CID 176537121

About (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 176537121) has the molecular formula C84H101Cl2F3N14O28S and a molecular weight of 1914.77 g/mol. Its IUPAC name is (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• PubChem CID: 176537121
• Molecular Formula: C84H101Cl2F3N14O28S
• Molecular Weight: 1914.77 g/mol
• Exact Mass: 1912.60
• IUPAC Name: (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• SMILES: CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)NOCCNS(N)(=O)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2C[C@@](C)(NCCN3CCC(NC(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C84H101Cl2F3N14O28S/c1-36(2)24-50(92-5)75(115)100-66-68(110)40-9-14-54(48(85)27-40)126-56-29-42-30-57(72(56)130-82-73(71(113)70(112)58(35-104)128-82)129-61-34-83(4,74(114)37(3)125-61)93-18-22-103-20-16-43(17-21-103)95-60(109)25-38-6-11-45(12-7-38)131-84(87,88)89)127-55-15-10-41(28-49(55)86)69(111)67-80(120)99-65(81(121)102-124-23-19-94-132(91,122)123)47-31-44(105)32-53(107)62(47)46-26-39(8-13-52(46)106)63(77(117)101-67)98-78(118)64(42)97-76(116)51(33-59(90)108)96-79(66)119/h6-15,26-32,36-37,43,50-51,58,61,63-71,73-74,82,92-94,104-107,110-114H,16-25,33-35H2,1-5H3,(H2,90,108)(H,95,109)(H,96,119)(H,97,116)(H,98,118)(H,99,120)(H,100,115)(H,101,117)(H,102,121)(H2,91,122,123)/t37?,50?,51?,58?,61?,63?,64?,65-,66?,67?,68?,69?,70?,71?,73?,74?,82?,83-/m1/s1
• InChIKey: WFDRRYKUWITFFO-VYDGHEBYSA-N
• XLogP: 0.22
• TPSA: 631.29 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1914.77
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The IUPAC name of (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 176537121) is (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

What is the SMILES notation for (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The canonical SMILES for (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)NOCCNS(N)(=O)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2C[C@@](C)(NCCN3CCC(NC(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The InChIKey is WFDRRYKUWITFFO-VYDGHEBYSA-N. The full InChI is InChI=1S/C84H101Cl2F3N14O28S/c1-36(2)24-50(92-5)75(115)100-66-68(110)40-9-14-54(48(85)27-40)126-56-29-42-30-57(72(56)130-82-73(71(113)70(112)58(35-104)128-82)129-61-34-83(4,74(114)37(3)125-61)93-18-22-103-20-16-43(17-21-103)95-60(109)25-38-6-11-45(12-7-38)131-84(87,88)89)127-55-15-10-41(28-49(55)86)69(111)67-80(120)99-65(81(121)102-124-23-19-94-132(91,122)123)47-31-44(105)32-53(107)62(47)46-26-39(8-13-52(46)106)63(77(117)101-67)98-78(118)64(42)97-76(116)51(33-59(90)108)96-79(66)119/h6-15,26-32,36-37,43,50-51,58,61,63-71,73-74,82,92-94,104-107,110-114H,16-25,33-35H2,1-5H3,(H2,90,108)(H,95,109)(H,96,119)(H,97,116)(H,98,118)(H,99,120)(H,100,115)(H,101,117)(H,102,121)(H2,91,122,123)/t37?,50?,51?,58?,61?,63?,64?,65-,66?,67?,68?,69?,70?,71?,73?,74?,82?,83-/m1/s1.

What are the key properties of (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 1914.77 g/mol, XLogP of 0.22, 26 rotatable bonds, 22 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[(4R)-5-hydroxy-4,6-dimethyl-4-[2-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(sulfamoylamino)ethoxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 176537121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).