N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide

C69H77Cl2N5O22 — CID 159310351

About N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide

N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide (PubChem CID 159310351) has the molecular formula C69H77Cl2N5O22 and a molecular weight of 1399.29 g/mol. Its IUPAC name is N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide
• PubChem CID: 159310351
• Molecular Formula: C69H77Cl2N5O22
• Molecular Weight: 1399.29 g/mol
• Exact Mass: 1397.44
• IUPAC Name: N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide
• SMILES: CC(C)CC(C)C(=O)NC1C(=O)CC(CC(N)=O)C(=O)NC2C(=O)CC3C(=O)CC(C(=O)NCc4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C69H77Cl2N5O22/c1-27(2)12-28(3)64(88)76-56-45(80)17-34(20-52(72)82)65(89)75-55-33-18-49(61(50(19-33)95-48-11-8-32(58(56)84)16-43(48)71)98-67-62(60(86)59(85)51(26-77)96-67)97-53-24-68(5,73)63(87)29(4)93-53)94-47-10-7-31(15-42(47)70)57(83)39-23-44(79)37(22-46(55)81)30-6-9-40-38(14-30)54-35(25-74-66(39)90)13-36(78)21-41(54)69(40,91)92/h6-11,13-16,18-19,21,27-29,34,37,39,51,53,55-60,62-63,67,77-78,83-87,91-92H,12,17,20,22-26,73H2,1-5H3,(H2,72,82)(H,74,90)(H,75,89)(H,76,88)
• InChIKey: HTTAWEKJBFSOAV-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 445.07 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.29
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide?

The IUPAC name of N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide (CID 159310351) is N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide.

What is the SMILES notation for N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide?

The canonical SMILES for N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide is CC(C)CC(C)C(=O)NC1C(=O)CC(CC(N)=O)C(=O)NC2C(=O)CC3C(=O)CC(C(=O)NCc4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide?

The InChIKey is HTTAWEKJBFSOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H77Cl2N5O22/c1-27(2)12-28(3)64(88)76-56-45(80)17-34(20-52(72)82)65(89)75-55-33-18-49(61(50(19-33)95-48-11-8-32(58(56)84)16-43(48)71)98-67-62(60(86)59(85)51(26-77)96-67)97-53-24-68(5,73)63(87)29(4)93-53)94-47-10-7-31(15-42(47)70)57(83)39-23-44(79)37(22-46(55)81)30-6-9-40-38(14-30)54-35(25-74-66(39)90)13-36(78)21-41(54)69(40,91)92/h6-11,13-16,18-19,21,27-29,34,37,39,51,53,55-60,62-63,67,77-78,83-87,91-92H,12,17,20,22-26,73H2,1-5H3,(H2,72,82)(H,74,90)(H,75,89)(H,76,88).

What are the key properties of N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide?

N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide has a molecular weight of 1399.29 g/mol, XLogP of 3.68, 11 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-2,4-dimethylpentanamide is sourced from PubChem (CID 159310351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).