(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide

C70H100N10O26 — CID 161029626

About (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide

(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 161029626) has the molecular formula C70H100N10O26 and a molecular weight of 1497.61 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 161029626
• Molecular Formula: C70H100N10O26
• Molecular Weight: 1497.61 g/mol
• Exact Mass: 1496.68
• IUPAC Name: (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCCCCCCCCCO[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O.COc1ccc(COCn2c(=O)ccn([C@@H]3O[C@H]([C@@H](O[C@H]4OC(C(=O)N[C@H]5CCC[C@@H](C)NC5=O)=C[C@@H]5OC(C)(C)O[C@H]45)C(N)=O)[C@@H](OC)[C@H]3O)c2=O)cc1
• InChI: InChI=1S/C36H47N5O14.C34H53N5O12/c1-18-7-6-8-21(31(45)38-18)39-32(46)23-15-22-26(55-36(2,3)54-22)34(51-23)53-29(30(37)44)28-27(49-5)25(43)33(52-28)40-14-13-24(42)41(35(40)47)17-50-16-19-9-11-20(48-4)12-10-19;1-4-5-6-7-8-9-10-11-17-48-28-25(47-3)26(50-32(28)39-16-15-23(41)38-34(39)46)27(29(35)43)51-33-24(42)21(40)18-22(49-33)31(45)37-20-14-12-13-19(2)36-30(20)44/h9-15,18,21-22,25-29,33-34,43H,6-8,16-17H2,1-5H3,(H2,37,44)(H,38,45)(H,39,46);15-16,18-21,24-28,32-33,40,42H,4-14,17H2,1-3H3,(H2,35,43)(H,36,44)(H,37,45)(H,38,41,46)/t18-,21+,22+,25-,26+,27+,28+,29-,33-,34-;19-,20+,21+,24+,25-,26+,27-,28-,32-,33-/m11/s1
• InChIKey: TZKXPZQQAOZVHA-ZGOBQGRNSA-N
• XLogP: -0.75
• TPSA: 482.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.61
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 161029626) is (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide is CCCCCCCCCCO[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O.COc1ccc(COCn2c(=O)ccn([C@@H]3O[C@H]([C@@H](O[C@H]4OC(C(=O)N[C@H]5CCC[C@@H](C)NC5=O)=C[C@@H]5OC(C)(C)O[C@H]45)C(N)=O)[C@@H](OC)[C@H]3O)c2=O)cc1.

What is the InChIKey of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is TZKXPZQQAOZVHA-ZGOBQGRNSA-N. The full InChI is InChI=1S/C36H47N5O14.C34H53N5O12/c1-18-7-6-8-21(31(45)38-18)39-32(46)23-15-22-26(55-36(2,3)54-22)34(51-23)53-29(30(37)44)28-27(49-5)25(43)33(52-28)40-14-13-24(42)41(35(40)47)17-50-16-19-9-11-20(48-4)12-10-19;1-4-5-6-7-8-9-10-11-17-48-28-25(47-3)26(50-32(28)39-16-15-23(41)38-34(39)46)27(29(35)43)51-33-24(42)21(40)18-22(49-33)31(45)37-20-14-12-13-19(2)36-30(20)44/h9-15,18,21-22,25-29,33-34,43H,6-8,16-17H2,1-5H3,(H2,37,44)(H,38,45)(H,39,46);15-16,18-21,24-28,32-33,40,42H,4-14,17H2,1-3H3,(H2,35,43)(H,36,44)(H,37,45)(H,38,41,46)/t18-,21+,22+,25-,26+,27+,28+,29-,33-,34-;19-,20+,21+,24+,25-,26+,27-,28-,32-,33-/m11/s1.

What are the key properties of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide?

(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 1497.61 g/mol, XLogP of -0.75, 31 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 161029626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).