(8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C51H68N8O12 — CID 158596814

About (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 158596814) has the molecular formula C51H68N8O12 and a molecular weight of 985.15 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 158596814
• Molecular Formula: C51H68N8O12
• Molecular Weight: 985.15 g/mol
• Exact Mass: 984.50
• IUPAC Name: (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: Cc1nc(-c2ccc(OCCC(C)(C)C)cc2)nc(N)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O
• InChI: InChI=1S/C51H68N8O12/c1-27-17-40(63)44(59(6)49(66)31(13-15-52)21-39(62)43-28(2)56-47(58-46(43)55)30-8-10-35(11-9-30)69-16-14-51(3,4)5)32-20-37(45(64)42(22-32)71-26-34(61)24-54)36-18-29(19-38(50(67)68)57-48(27)65)7-12-41(36)70-25-33(60)23-53/h7-12,18,20,22,27,31,33-34,38,44,60-61,64H,13-17,19,21,23-26,52-54H2,1-6H3,(H,57,65)(H,67,68)(H2,55,56,58)/t27-,31-,33-,34-,38+,44+/m1/s1
• InChIKey: HVDDKPVRXWXDOQ-IBSHAMIKSA-N
• XLogP: 3.08
• TPSA: 339.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.15
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 158596814) is (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[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,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is Cc1nc(-c2ccc(OCCC(C)(C)C)cc2)nc(N)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O.

What is the InChIKey of (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is HVDDKPVRXWXDOQ-IBSHAMIKSA-N. The full InChI is InChI=1S/C51H68N8O12/c1-27-17-40(63)44(59(6)49(66)31(13-15-52)21-39(62)43-28(2)56-47(58-46(43)55)30-8-10-35(11-9-30)69-16-14-51(3,4)5)32-20-37(45(64)42(22-32)71-26-34(61)24-54)36-18-29(19-38(50(67)68)57-48(27)65)7-12-41(36)70-25-33(60)23-53/h7-12,18,20,22,27,31,33-34,38,44,60-61,64H,13-17,19,21,23-26,52-54H2,1-6H3,(H,57,65)(H,67,68)(H2,55,56,58)/t27-,31-,33-,34-,38+,44+/m1/s1.

What are the key properties of (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 985.15 g/mol, XLogP of 3.08, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[(2R)-4-[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 158596814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).