(8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C46H58N8O10 — CID 167048376

About (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 167048376) has the molecular formula C46H58N8O10 and a molecular weight of 883.02 g/mol. Its IUPAC name is (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 167048376
• Molecular Formula: C46H58N8O10
• Molecular Weight: 883.02 g/mol
• Exact Mass: 882.43
• IUPAC Name: (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCCN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O
• InChI: InChI=1S/C46H58N8O10/c1-24-38(25(2)51-41(50-24)28-10-12-30(13-11-28)46(4,5)6)43(59)49-22-37(56)54(7)39-29-19-33(40(57)36(20-29)64-23-31(55)21-48)32-17-27(9-14-35(32)63-16-8-15-47)18-34(45(61)62)53-42(58)26(3)52-44(39)60/h9-14,17,19-20,26,31,34,39,55,57H,8,15-16,18,21-23,47-48H2,1-7H3,(H,49,59)(H,52,60)(H,53,58)(H,61,62)/t26-,31+,34-,39-/m0/s1
• InChIKey: IIZMQUFHUXIRRW-KTSLZFTGSA-N
• XLogP: 2.42
• TPSA: 281.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.02
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 167048376) is (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCCN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O.

What is the InChIKey of (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is IIZMQUFHUXIRRW-KTSLZFTGSA-N. The full InChI is InChI=1S/C46H58N8O10/c1-24-38(25(2)51-41(50-24)28-10-12-30(13-11-28)46(4,5)6)43(59)49-22-37(56)54(7)39-29-19-33(40(57)36(20-29)64-23-31(55)21-48)32-17-27(9-14-35(32)63-16-8-15-47)18-34(45(61)62)53-42(58)26(3)52-44(39)60/h9-14,17,19-20,26,31,34,39,55,57H,8,15-16,18,21-23,47-48H2,1-7H3,(H,49,59)(H,52,60)(H,53,58)(H,61,62)/t26-,31+,34-,39-/m0/s1.

What are the key properties of (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 883.02 g/mol, XLogP of 2.42, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 167048376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).