N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide

C39H58N4O7 — CID 45142505

About N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide

N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide (PubChem CID 45142505) has the molecular formula C39H58N4O7 and a molecular weight of 694.91 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide
• PubChem CID: 45142505
• Molecular Formula: C39H58N4O7
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.43
• IUPAC Name: N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@@H]3N[C@@H](Cc4cc(C)c(OC)c(O)c43)[C@H](O)N12
• InChI: InChI=1S/C39H58N4O7/c1-7-8-9-10-11-12-13-14-15-16-30(44)41-24(4)38(47)40-21-29-31-26(18-23(3)36(49-5)34(31)45)20-28-33-32-25(17-22(2)37(50-6)35(32)46)19-27(42-33)39(48)43(28)29/h17-18,24,27-29,33,39,42,45-46,48H,7-16,19-21H2,1-6H3,(H,40,47)(H,41,44)/t24-,27-,28-,29-,33-,39-/m0/s1
• InChIKey: ZNLBEISNJBDSCM-DXJXFYFZSA-N
• XLogP: 5.13
• TPSA: 152.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide?

The IUPAC name of N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide (CID 45142505) is N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide.

What is the SMILES notation for N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide?

The canonical SMILES for N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@@H]3N[C@@H](Cc4cc(C)c(OC)c(O)c43)[C@H](O)N12.

What is the InChIKey of N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide?

The InChIKey is ZNLBEISNJBDSCM-DXJXFYFZSA-N. The full InChI is InChI=1S/C39H58N4O7/c1-7-8-9-10-11-12-13-14-15-16-30(44)41-24(4)38(47)40-21-29-31-26(18-23(3)36(49-5)34(31)45)20-28-33-32-25(17-22(2)37(50-6)35(32)46)19-27(42-33)39(48)43(28)29/h17-18,24,27-29,33,39,42,45-46,48H,7-16,19-21H2,1-6H3,(H,40,47)(H,41,44)/t24-,27-,28-,29-,33-,39-/m0/s1.

What are the key properties of N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide?

N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide has a molecular weight of 694.91 g/mol, XLogP of 5.13, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide is sourced from PubChem (CID 45142505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).