1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate

C49H65N3O15 — CID 163044411

About 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate

1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate (PubChem CID 163044411) has the molecular formula C49H65N3O15 and a molecular weight of 936.06 g/mol. Its IUPAC name is 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate.

Molecular Properties

• Compound Name: 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate
• PubChem CID: 163044411
• Molecular Formula: C49H65N3O15
• Molecular Weight: 936.06 g/mol
• Exact Mass: 935.44
• IUPAC Name: 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate
• SMILES: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(=O)CC(=O)OCC2CCCN(C)C2)[C@@H]1C)C4=O
• InChI: InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)22-33(53)64-24-31-14-11-16-51(8)23-31/h10,12-13,15,19,25,27-29,31-32,40-41,45,55-57H,11,14,16-18,20-24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,31?,32?,40-,41+,45-,49?/m0/s1
• InChIKey: FRCBXOTYSDSELT-NXLOUVFBSA-N
• XLogP: 3.55
• TPSA: 237.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.06
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate?

The IUPAC name of 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate (CID 163044411) is 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate.

What is the SMILES notation for 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate?

The canonical SMILES for 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate is COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(=O)CC(=O)OCC2CCCN(C)C2)[C@@H]1C)C4=O.

What is the InChIKey of 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate?

The InChIKey is FRCBXOTYSDSELT-NXLOUVFBSA-N. The full InChI is InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)22-33(53)64-24-31-14-11-16-51(8)23-31/h10,12-13,15,19,25,27-29,31-32,40-41,45,55-57H,11,14,16-18,20-24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,31?,32?,40-,41+,45-,49?/m0/s1.

What are the key properties of 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate?

1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate has a molecular weight of 936.06 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1-methylpiperidin-3-yl)methyl] 3-O-[(9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate is sourced from PubChem (CID 163044411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).