(2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide

C43H65N3O8S — CID 161469703

About (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide

(2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide (PubChem CID 161469703) has the molecular formula C43H65N3O8S and a molecular weight of 784.07 g/mol. Its IUPAC name is (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide
• PubChem CID: 161469703
• Molecular Formula: C43H65N3O8S
• Molecular Weight: 784.07 g/mol
• Exact Mass: 783.45
• IUPAC Name: (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide
• SMILES: CCCCCCCCCCCCCS(=O)(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C43H65N3O8S/c1-5-6-7-8-9-10-11-12-13-14-17-24-55(53,54)29-34(18-15-16-23-44)43(52)46(4)41-33-20-22-39(49)36(28-33)35-26-32(19-21-38(35)48)27-37(31(3)47)45-42(51)30(2)25-40(41)50/h19-22,26,28,30,34,37,41,48-49H,5-18,23-25,27,29,44H2,1-4H3,(H,45,51)/t30-,34-,37+,41+/m1/s1
• InChIKey: KCTUCUIORVEBCX-REURPHSSSA-N
• XLogP: 6.96
• TPSA: 184.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.07
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide?

The IUPAC name of (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide (CID 161469703) is (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide.

What is the SMILES notation for (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide?

The canonical SMILES for (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide is CCCCCCCCCCCCCS(=O)(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide?

The InChIKey is KCTUCUIORVEBCX-REURPHSSSA-N. The full InChI is InChI=1S/C43H65N3O8S/c1-5-6-7-8-9-10-11-12-13-14-17-24-55(53,54)29-34(18-15-16-23-44)43(52)46(4)41-33-20-22-39(49)36(28-33)35-26-32(19-21-38(35)48)27-37(31(3)47)45-42(51)30(2)25-40(41)50/h19-22,26,28,30,34,37,41,48-49H,5-18,23-25,27,29,44H2,1-4H3,(H,45,51)/t30-,34-,37+,41+/m1/s1.

What are the key properties of (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide?

(2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide has a molecular weight of 784.07 g/mol, XLogP of 6.96, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-6-amino-N-methyl-2-(tridecylsulfonylmethyl)hexanamide is sourced from PubChem (CID 161469703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).