N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide

C59H95N5O13 — CID 172935577

About N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide

N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide (PubChem CID 172935577) has the molecular formula C59H95N5O13 and a molecular weight of 1082.43 g/mol. Its IUPAC name is N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide
• PubChem CID: 172935577
• Molecular Formula: C59H95N5O13
• Molecular Weight: 1082.43 g/mol
• Exact Mass: 1081.69
• IUPAC Name: N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide
• SMILES: C=C1C(C)CC(C)/C=C\C=C\C=C(/C)C(OCCC2COC2)CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCC/C(=N/N)NN)C(OC)C2)CC(=O)C(C)/C=C(\C)C(O)C1OC
• InChI: InChI=1S/C59H95N5O13/c1-36-16-12-11-13-17-37(2)50(75-26-23-45-34-73-35-45)32-46-21-19-42(7)59(70,77-46)56(67)57(68)64-25-15-14-18-47(64)58(69)76-51(33-48(65)39(4)29-41(6)54(66)55(72-10)43(8)38(3)28-36)40(5)30-44-20-22-49(52(31-44)71-9)74-27-24-53(62-60)63-61/h11-13,16-17,29,36,38-40,42,44-47,49-52,54-55,66,70H,8,14-15,18-28,30-35,60-61H2,1-7,9-10H3,(H,62,63)/b13-11+,16-12-,37-17+,41-29+
• InChIKey: WUMFUFVIKZNKCG-FIIHSFHGSA-N
• XLogP: 6.72
• TPSA: 253.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.43
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide?

The IUPAC name of N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide (CID 172935577) is N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide.

What is the SMILES notation for N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide?

The canonical SMILES for N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide is C=C1C(C)CC(C)/C=C\C=C\C=C(/C)C(OCCC2COC2)CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCC/C(=N/N)NN)C(OC)C2)CC(=O)C(C)/C=C(\C)C(O)C1OC.

What is the InChIKey of N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide?

The InChIKey is WUMFUFVIKZNKCG-FIIHSFHGSA-N. The full InChI is InChI=1S/C59H95N5O13/c1-36-16-12-11-13-17-37(2)50(75-26-23-45-34-73-35-45)32-46-21-19-42(7)59(70,77-46)56(67)57(68)64-25-15-14-18-47(64)58(69)76-51(33-48(65)39(4)29-41(6)54(66)55(72-10)43(8)38(3)28-36)40(5)30-44-20-22-49(52(31-44)71-9)74-27-24-53(62-60)63-61/h11-13,16-17,29,36,38-40,42,44-47,49-52,54-55,66,70H,8,14-15,18-28,30-35,60-61H2,1-7,9-10H3,(H,62,63)/b13-11+,16-12-,37-17+,41-29+.

What are the key properties of N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide?

N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide has a molecular weight of 1082.43 g/mol, XLogP of 6.72, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-3-[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxypropanimidamide is sourced from PubChem (CID 172935577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).