[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate

C48H56N4O13 — CID 10033681

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate (PubChem CID 10033681) has the molecular formula C48H56N4O13 and a molecular weight of 896.99 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate
• PubChem CID: 10033681
• Molecular Formula: C48H56N4O13
• Molecular Weight: 896.99 g/mol
• Exact Mass: 896.38
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate
• SMILES: COc1ccc2ncc(NN/C=C3/C(=O)c4c5c(O)c(C)c6c4C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC3=C5O)O6)cc2c1
• InChI: InChI=1S/C48H56N4O13/c1-22-12-11-13-23(2)47(60)51-38-32(21-50-52-30-18-29-19-31(61-9)14-15-33(29)49-20-30)42(57)35-36(43(38)58)41(56)27(6)45-37(35)46(59)48(8,65-45)63-17-16-34(62-10)24(3)44(64-28(7)53)26(5)40(55)25(4)39(22)54/h11-22,24-26,34,39-40,44,50,52,54-56,58H,1-10H3,(H,51,60)/b12-11+,17-16+,23-13-,32-21+/t22-,24+,25+,26+,34-,39-,40+,44+,48-/m0/s1
• InChIKey: YSQAPLWCUWEERV-PTCDVBTOSA-N
• XLogP: 5.85
• TPSA: 244.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	896.99
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate (CID 10033681) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate.

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

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate is COc1ccc2ncc(NN/C=C3/C(=O)c4c5c(O)c(C)c6c4C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC3=C5O)O6)cc2c1.

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

The InChIKey is YSQAPLWCUWEERV-PTCDVBTOSA-N. The full InChI is InChI=1S/C48H56N4O13/c1-22-12-11-13-23(2)47(60)51-38-32(21-50-52-30-18-29-19-31(61-9)14-15-33(29)49-20-30)42(57)35-36(43(38)58)41(56)27(6)45-37(35)46(59)48(8,65-45)63-17-16-34(62-10)24(3)44(64-28(7)53)26(5)40(55)25(4)39(22)54/h11-22,24-26,34,39-40,44,50,52,54-56,58H,1-10H3,(H,51,60)/b12-11+,17-16+,23-13-,32-21+/t22-,24+,25+,26+,34-,39-,40+,44+,48-/m0/s1.

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

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate has a molecular weight of 896.99 g/mol, XLogP of 5.85, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-26-[[2-(6-methoxyquinolin-3-yl)hydrazinyl]methylidene]-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate is sourced from PubChem (CID 10033681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).