(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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

C87H99Cl3N14O27 — CID 176537087

About (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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 176537087) has the molecular formula C87H99Cl3N14O27 and a molecular weight of 1879.18 g/mol. Its IUPAC name is (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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: 176537087
• Molecular Formula: C87H99Cl3N14O27
• Molecular Weight: 1879.18 g/mol
• Exact Mass: 1876.59
• IUPAC Name: (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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)NOCCN4CCOCC4)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)/C=C/c4ccc(Cl)cc4)nc3=O)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C87H99Cl3N14O27/c1-39(2)28-52(92-5)78(116)100-69-71(111)43-10-15-56(50(89)30-43)127-58-32-45-33-59(75(58)131-85-76(74(114)73(113)60(38-105)129-85)130-64-37-87(4,77(115)40(3)126-64)93-19-21-104-20-18-62(96-86(104)123)95-63(110)17-8-41-6-12-46(88)13-7-41)128-57-16-11-44(31-51(57)90)72(112)70-83(121)99-68(84(122)102-125-27-24-103-22-25-124-26-23-103)49-34-47(106)35-55(108)65(49)48-29-42(9-14-54(48)107)66(80(118)101-70)98-81(119)67(45)97-79(117)53(36-61(91)109)94-82(69)120/h6-18,20,29-35,39-40,52-53,60,64,66-74,76-77,85,92-93,105-108,111-115H,19,21-28,36-38H2,1-5H3,(H2,91,109)(H,94,120)(H,97,117)(H,98,119)(H,99,121)(H,100,116)(H,101,118)(H,102,122)(H,95,96,110,123)/b17-8+/t40?,52?,53?,60?,64?,66?,67?,68-,69?,70?,71?,72?,73?,74?,76?,77?,85?,87-/m1/s1
• InChIKey: WXILCRNIYQOHGE-ROTAIEJQSA-N
• XLogP: 1.59
• TPSA: 593.99 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.18
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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 176537087) is (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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)NOCCN4CCOCC4)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)/C=C/c4ccc(Cl)cc4)nc3=O)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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 WXILCRNIYQOHGE-ROTAIEJQSA-N. The full InChI is InChI=1S/C87H99Cl3N14O27/c1-39(2)28-52(92-5)78(116)100-69-71(111)43-10-15-56(50(89)30-43)127-58-32-45-33-59(75(58)131-85-76(74(114)73(113)60(38-105)129-85)130-64-37-87(4,77(115)40(3)126-64)93-19-21-104-20-18-62(96-86(104)123)95-63(110)17-8-41-6-12-46(88)13-7-41)128-57-16-11-44(31-51(57)90)72(112)70-83(121)99-68(84(122)102-125-27-24-103-22-25-124-26-23-103)49-34-47(106)35-55(108)65(49)48-29-42(9-14-54(48)107)66(80(118)101-70)98-81(119)67(45)97-79(117)53(36-61(91)109)94-82(69)120/h6-18,20,29-35,39-40,52-53,60,64,66-74,76-77,85,92-93,105-108,111-115H,19,21-28,36-38H2,1-5H3,(H2,91,109)(H,94,120)(H,97,117)(H,98,119)(H,99,121)(H,100,116)(H,101,118)(H,102,122)(H,95,96,110,123)/b17-8+/t40?,52?,53?,60?,64?,66?,67?,68-,69?,70?,71?,72?,73?,74?,76?,77?,85?,87-/m1/s1.

What are the key properties of (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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 1879.18 g/mol, XLogP of 1.59, 24 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-(2-morpholin-4-ylethoxy)-20,23,26,42,44-pentaoxo-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 176537087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).