methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C45H67N3O12S — CID 159306612

About methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 159306612) has the molecular formula C45H67N3O12S and a molecular weight of 874.11 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 159306612
• Molecular Formula: C45H67N3O12S
• Molecular Weight: 874.11 g/mol
• Exact Mass: 873.44
• IUPAC Name: methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: CCCCCCCCS(=O)(=O)C[C@@H](CO)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2OCCC
• InChI: InChI=1S/C45H67N3O12S/c1-9-11-12-13-14-15-23-61(55,56)29-33(28-49)42(52)48(7)40-32-17-19-39(58-21-10-2)35(27-32)34-25-31(16-18-38(34)59-22-20-46-44(54)60-45(4,5)6)26-36(43(53)57-8)47-41(51)30(3)24-37(40)50/h16-19,25,27,30,33,36,40,49H,9-15,20-24,26,28-29H2,1-8H3,(H,46,54)(H,47,51)/t30-,33-,36+,40+/m1/s1
• InChIKey: HNPBCQRPUWYYHJ-CXEUQMOESA-N
• XLogP: 5.74
• TPSA: 203.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.11
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 159306612) is methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCCCCCCS(=O)(=O)C[C@@H](CO)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2OCCC.

What is the InChIKey of methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is HNPBCQRPUWYYHJ-CXEUQMOESA-N. The full InChI is InChI=1S/C45H67N3O12S/c1-9-11-12-13-14-15-23-61(55,56)29-33(28-49)42(52)48(7)40-32-17-19-39(58-21-10-2)35(27-32)34-25-31(16-18-38(34)59-22-20-46-44(54)60-45(4,5)6)26-36(43(53)57-8)47-41(51)30(3)24-37(40)50/h16-19,25,27,30,33,36,40,49H,9-15,20-24,26,28-29H2,1-8H3,(H,46,54)(H,47,51)/t30-,33-,36+,40+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 874.11 g/mol, XLogP of 5.74, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-14-[[(2S)-2-(hydroxymethyl)-3-octylsulfonylpropanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 159306612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).