[(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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

C50H56N2O12 — CID 171376863

About [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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

[(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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 171376863) has the molecular formula C50H56N2O12 and a molecular weight of 877.00 g/mol. Its IUPAC name is [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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: [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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: 171376863
• Molecular Formula: C50H56N2O12
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.38
• IUPAC Name: [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\Nc2ccc(-c3ccccc3)cc2)C(=C4O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
• InChI: InChI=1S/C50H56N2O12/c1-25-14-13-15-26(2)49(60)52-40-35(24-51-34-20-18-33(19-21-34)32-16-11-10-12-17-32)44(57)37-38(45(40)58)43(56)30(6)47-39(37)48(59)50(8,64-47)62-23-22-36(61-9)27(3)46(63-31(7)53)29(5)42(55)28(4)41(25)54/h10-25,27-29,36,41-42,46,51,54-56,58H,1-9H3,(H,52,60)/b14-13+,23-22+,26-15-,35-24-
• InChIKey: HQUOPASTZXNJKJ-FFBVQBBNSA-N
• XLogP: 7.45
• TPSA: 210.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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 [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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 171376863) is [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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 [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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 [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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 COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\Nc2ccc(-c3ccccc3)cc2)C(=C4O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.

What is the InChIKey of [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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 HQUOPASTZXNJKJ-FFBVQBBNSA-N. The full InChI is InChI=1S/C50H56N2O12/c1-25-14-13-15-26(2)49(60)52-40-35(24-51-34-20-18-33(19-21-34)32-16-11-10-12-17-32)44(57)37-38(45(40)58)43(56)30(6)47-39(37)48(59)50(8,64-47)62-23-22-36(61-9)27(3)46(63-31(7)53)29(5)42(55)28(4)41(25)54/h10-25,27-29,36,41-42,46,51,54-56,58H,1-9H3,(H,52,60)/b14-13+,23-22+,26-15-,35-24-.

What are the key properties of [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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?

[(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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 877.00 g/mol, XLogP of 7.45, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E,21Z,26Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-26-[(4-phenylanilino)methylidene]-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 171376863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).