methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate

C48H57N3O10 — CID 161181500

About methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate

methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate (PubChem CID 161181500) has the molecular formula C48H57N3O10 and a molecular weight of 835.99 g/mol. Its IUPAC name is methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate
• PubChem CID: 161181500
• Molecular Formula: C48H57N3O10
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.40
• IUPAC Name: methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate
• SMILES: CNCOC(=O)C1CCC(CCc2c(NCC3CCC(C(=O)OCNC)CC3)c3c(=O)cc(CO)c4c5c(CO)cc(=O)c6c(O)c(OC)c7c(c(c2C=C(C)C7)c34)c65)CC1
• InChI: InChI=1S/C48H57N3O10/c1-24-15-32-31(14-9-25-5-10-27(11-6-25)47(57)60-22-49-2)44(51-19-26-7-12-28(13-8-26)48(58)61-23-50-3)40-34(54)17-29(20-52)36-37-30(21-53)18-35(55)41-43(37)39(38(32)42(36)40)33(16-24)46(59-4)45(41)56/h15,17-18,25-28,49-53,56H,5-14,16,19-23H2,1-4H3
• InChIKey: MRCWMKWBKQVJGV-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 192.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate?

The IUPAC name of methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate (CID 161181500) is methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate?

The canonical SMILES for methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate is CNCOC(=O)C1CCC(CCc2c(NCC3CCC(C(=O)OCNC)CC3)c3c(=O)cc(CO)c4c5c(CO)cc(=O)c6c(O)c(OC)c7c(c(c2C=C(C)C7)c34)c65)CC1.

What is the InChIKey of methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate?

The InChIKey is MRCWMKWBKQVJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N3O10/c1-24-15-32-31(14-9-25-5-10-27(11-6-25)47(57)60-22-49-2)44(51-19-26-7-12-28(13-8-26)48(58)61-23-50-3)40-34(54)17-29(20-52)36-37-30(21-53)18-35(55)41-43(37)39(38(32)42(36)40)33(16-24)46(59-4)45(41)56/h15,17-18,25-28,49-53,56H,5-14,16,19-23H2,1-4H3.

What are the key properties of methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate?

methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 835.99 g/mol, XLogP of 5.95, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methylaminomethyl 4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-[[4-(methylaminomethoxycarbonyl)cyclohexyl]methylamino]-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 161181500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).