(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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

C82H91Cl4N13O26 — CID 176537097

About (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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 176537097) has the molecular formula C82H91Cl4N13O26 and a molecular weight of 1816.51 g/mol. Its IUPAC name is (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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: 176537097
• Molecular Formula: C82H91Cl4N13O26
• Molecular Weight: 1816.51 g/mol
• Exact Mass: 1813.50
• IUPAC Name: (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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: CCONC(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CO)C(O)C(O)C3OC3C[C@@](C)(NCCn4ccc(NC(=O)Cc5ccc(Cl)c(Cl)c5)nc4=O)C(O)C(C)O3)Oc3ccc(cc3Cl)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
• InChI: InChI=1S/C82H91Cl4N13O26/c1-7-119-98-79(117)63-42-28-40(101)29-50(103)60(42)41-23-36(9-13-49(41)102)61-75(113)97-65(78(116)95-63)67(107)38-11-15-52(46(86)25-38)122-54-27-39-26-53(121-51-14-10-37(24-45(51)85)66(106)64(96-73(111)47(88-6)20-33(2)3)77(115)90-48(30-56(87)104)74(112)93-62(39)76(114)94-61)70(54)125-80-71(69(109)68(108)55(32-100)123-80)124-59-31-82(5,72(110)34(4)120-59)89-17-19-99-18-16-57(92-81(99)118)91-58(105)22-35-8-12-43(83)44(84)21-35/h8-16,18,21,23-29,33-34,47-48,55,59,61-69,71-72,80,88-89,100-103,106-110H,7,17,19-20,22,30-32H2,1-6H3,(H2,87,104)(H,90,115)(H,93,112)(H,94,114)(H,95,116)(H,96,111)(H,97,113)(H,98,117)(H,91,92,105,118)/t34?,47?,48?,55?,59?,61?,62?,63-,64?,65?,66?,67?,68?,69?,71?,72?,80?,82-/m1/s1
• InChIKey: WZTFDTOFPLINQG-UUXOPEBKSA-N
• XLogP: 2.47
• TPSA: 581.52 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.51
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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 176537097) is (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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 CCONC(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CO)C(O)C(O)C3OC3C[C@@](C)(NCCn4ccc(NC(=O)Cc5ccc(Cl)c(Cl)c5)nc4=O)C(O)C(C)O3)Oc3ccc(cc3Cl)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.

What is the InChIKey of (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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 WZTFDTOFPLINQG-UUXOPEBKSA-N. The full InChI is InChI=1S/C82H91Cl4N13O26/c1-7-119-98-79(117)63-42-28-40(101)29-50(103)60(42)41-23-36(9-13-49(41)102)61-75(113)97-65(78(116)95-63)67(107)38-11-15-52(46(86)25-38)122-54-27-39-26-53(121-51-14-10-37(24-45(51)85)66(106)64(96-73(111)47(88-6)20-33(2)3)77(115)90-48(30-56(87)104)74(112)93-62(39)76(114)94-61)70(54)125-80-71(69(109)68(108)55(32-100)123-80)124-59-31-82(5,72(110)34(4)120-59)89-17-19-99-18-16-57(92-81(99)118)91-58(105)22-35-8-12-43(83)44(84)21-35/h8-16,18,21,23-29,33-34,47-48,55,59,61-69,71-72,80,88-89,100-103,106-110H,7,17,19-20,22,30-32H2,1-6H3,(H2,87,104)(H,90,115)(H,93,112)(H,94,114)(H,95,116)(H,96,111)(H,97,113)(H,98,117)(H,91,92,105,118)/t34?,47?,48?,55?,59?,61?,62?,63-,64?,65?,66?,67?,68?,69?,71?,72?,80?,82-/m1/s1.

What are the key properties of (40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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 1816.51 g/mol, XLogP of 2.47, 22 rotatable bonds, 20 hydrogen bond donors, and 30 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-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethoxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-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 176537097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).