[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate

C46H62N4O13 — CID 136591683

About [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate (PubChem CID 136591683) has the molecular formula C46H62N4O13 and a molecular weight of 879.02 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate
• PubChem CID: 136591683
• Molecular Formula: C46H62N4O13
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.43
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate
• SMILES: COCCN1CCN(/N=C/C2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)CC1
• InChI: InChI=1S/C46H62N4O13/c1-24-13-12-14-25(2)45(57)48-36-31(23-47-50-18-16-49(17-19-50)20-22-58-9)39(54)33-34(40(36)55)38(53)29(6)43-35(33)44(56)46(8,63-43)61-21-15-32(59-10)26(3)42(62-30(7)51)28(5)37(52)27(4)41(24)60-11/h12-15,21,23-24,26-28,32,37,41-42,52-53H,16-20,22H2,1-11H3,(H,48,57)/b13-12+,21-15+,25-14-,47-23+/t24-,26+,27-,28+,32-,37+,41-,42+,46-/m0/s1
• InChIKey: PXNWKCZLLNMORI-UTPSIECMSA-N
• XLogP: 3.90
• TPSA: 212.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate (CID 136591683) is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate is COCCN1CCN(/N=C/C2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)CC1.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate?

The InChIKey is PXNWKCZLLNMORI-UTPSIECMSA-N. The full InChI is InChI=1S/C46H62N4O13/c1-24-13-12-14-25(2)45(57)48-36-31(23-47-50-18-16-49(17-19-50)20-22-58-9)39(54)33-34(40(36)55)38(53)29(6)43-35(33)44(56)46(8,63-43)61-21-15-32(59-10)26(3)42(62-30(7)51)28(5)37(52)27(4)41(24)60-11/h12-15,21,23-24,26-28,32,37,41-42,52-53H,16-20,22H2,1-11H3,(H,48,57)/b13-12+,21-15+,25-14-,47-23+/t24-,26+,27-,28+,32-,37+,41-,42+,46-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate has a molecular weight of 879.02 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15-dihydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-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] acetate is sourced from PubChem (CID 136591683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).