(8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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

C44H54N8O11 — CID 167048398

About (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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 167048398) has the molecular formula C44H54N8O11 and a molecular weight of 870.96 g/mol. Its IUPAC name is (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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: 167048398
• Molecular Formula: C44H54N8O11
• Molecular Weight: 870.96 g/mol
• Exact Mass: 870.39
• IUPAC Name: (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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(OC(C)C)cc2)ncc1C(=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/C44H54N8O11/c1-23(2)63-30-10-8-27(9-11-30)40-47-20-33(24(3)49-40)42(57)48-21-37(54)52(5)38-28-17-32(39(55)36(18-28)62-22-29(53)19-46)31-15-26(7-12-35(31)61-14-6-13-45)16-34(44(59)60)51-41(56)25(4)50-43(38)58/h7-12,15,17-18,20,23,25,29,34,38,53,55H,6,13-14,16,19,21-22,45-46H2,1-5H3,(H,48,57)(H,50,58)(H,51,56)(H,59,60)/t25-,29+,34-,38-/m0/s1
• InChIKey: LHJROAOTRVFQND-CVGGICMSSA-N
• XLogP: 1.60
• TPSA: 290.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.96
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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 167048398) is (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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(OC(C)C)cc2)ncc1C(=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)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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 LHJROAOTRVFQND-CVGGICMSSA-N. The full InChI is InChI=1S/C44H54N8O11/c1-23(2)63-30-10-8-27(9-11-30)40-47-20-33(24(3)49-40)42(57)48-21-37(54)52(5)38-28-17-32(39(55)36(18-28)62-22-29(53)19-46)31-15-26(7-12-35(31)61-14-6-13-45)16-34(44(59)60)51-41(56)25(4)50-43(38)58/h7-12,15,17-18,20,23,25,29,34,38,53,55H,6,13-14,16,19,21-22,45-46H2,1-5H3,(H,48,57)(H,50,58)(H,51,56)(H,59,60)/t25-,29+,34-,38-/m0/s1.

What are the key properties of (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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 870.96 g/mol, XLogP of 1.60, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-11-methyl-14-[methyl-[2-[[4-methyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]acetyl]amino]-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 167048398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).