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

C58H92N2O16S — CID 156869122

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

N-[2-[4-[2-[(12S,16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl]methanesulfonamide (PubChem CID 156869122) has the molecular formula C58H92N2O16S and a molecular weight of 1105.44 g/mol. Its IUPAC name is N-[2-[4-[2-[(12S,16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[(12S,16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl]methanesulfonamide
• PubChem CID: 156869122
• Molecular Formula: C58H92N2O16S
• Molecular Weight: 1105.44 g/mol
• Exact Mass: 1104.62
• IUPAC Name: N-[2-[4-[2-[(12S,16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl]methanesulfonamide
• SMILES: COC1CC(CC(C)[C@@H]2CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(OCCC3COC3)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1OCCNS(C)(=O)=O
• InChI: InChI=1S/C58H92N2O16S/c1-36-16-12-11-13-17-37(2)49(73-26-23-44-34-72-35-44)32-45-21-19-42(7)58(67,76-45)55(64)56(65)60-25-15-14-18-46(60)57(66)75-50(33-47(61)38(3)29-41(6)53(63)54(71-9)52(62)40(5)28-36)39(4)30-43-20-22-48(51(31-43)70-8)74-27-24-59-77(10,68)69/h11-13,16-17,29,36,38-40,42-46,48-51,53-54,59,63,67H,14-15,18-28,30-35H2,1-10H3/b13-11+,16-12-,37-17+,41-29+/t36?,38?,39?,40?,42?,43?,45?,46?,48?,49?,50-,51?,53?,54?,58?/m0/s1
• InChIKey: RUQHFMYILQBCEW-NWJBNNCVSA-N
• XLogP: 6.16
• TPSA: 239.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.44
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[2-[(12S,16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl]methanesulfonamide (CID 156869122) is N-[2-[4-[2-[(12S,16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl]methanesulfonamide.

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

The canonical SMILES for N-[2-[4-[2-[(12S,16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl]methanesulfonamide is COC1CC(CC(C)[C@@H]2CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(OCCC3COC3)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1OCCNS(C)(=O)=O.

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

The InChIKey is RUQHFMYILQBCEW-NWJBNNCVSA-N. The full InChI is InChI=1S/C58H92N2O16S/c1-36-16-12-11-13-17-37(2)49(73-26-23-44-34-72-35-44)32-45-21-19-42(7)58(67,76-45)55(64)56(65)60-25-15-14-18-46(60)57(66)75-50(33-47(61)38(3)29-41(6)53(63)54(71-9)52(62)40(5)28-36)39(4)30-43-20-22-48(51(31-43)70-8)74-27-24-59-77(10,68)69/h11-13,16-17,29,36,38-40,42-46,48-51,53-54,59,63,67H,14-15,18-28,30-35H2,1-10H3/b13-11+,16-12-,37-17+,41-29+/t36?,38?,39?,40?,42?,43?,45?,46?,48?,49?,50-,51?,53?,54?,58?/m0/s1.

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

N-[2-[4-[2-[(12S,16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl]methanesulfonamide has a molecular weight of 1105.44 g/mol, XLogP of 6.16, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[(12S,16E,24E,26E,28E)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yl)ethoxy]-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl]methanesulfonamide is sourced from PubChem (CID 156869122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).