[(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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

C48H61N5O13 — CID 172985566

About [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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

[(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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 172985566) has the molecular formula C48H61N5O13 and a molecular weight of 916.04 g/mol. Its IUPAC name is [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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: [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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: 172985566
• Molecular Formula: C48H61N5O13
• Molecular Weight: 916.04 g/mol
• Exact Mass: 915.43
• IUPAC Name: [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/OCCN2CCN(c3ccccc3O)CC2)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](N)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C48H61N5O13/c1-25-12-11-13-26(2)47(61)50-31-24-34(56)36-37(43(31)60)41(58)29(5)44-38(36)46(51-64-23-21-52-17-19-53(20-18-52)32-14-9-10-15-33(32)55)48(7,66-44)63-22-16-35(62-8)27(3)45(65-30(6)54)39(49)42(59)28(4)40(25)57/h9-16,22,24-25,27-28,35,39-40,42,45,55,57-59H,17-21,23,49H2,1-8H3,(H,50,61)/b12-11+,22-16+,26-13-,51-46-/t25-,27+,28+,35-,39+,40-,42+,45+,48-/m0/s1
• InChIKey: FTLZNCFFIDBNOI-GQHBDFHYSA-N
• XLogP: 3.39
• TPSA: 252.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.04
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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 [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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 172985566) is [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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 [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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 [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/OCCN2CCN(c3ccccc3O)CC2)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](N)[C@H](OC(C)=O)[C@@H]1C)C4=O.

What is the InChIKey of [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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 FTLZNCFFIDBNOI-GQHBDFHYSA-N. The full InChI is InChI=1S/C48H61N5O13/c1-25-12-11-13-26(2)47(61)50-31-24-34(56)36-37(43(31)60)41(58)29(5)44-38(36)46(51-64-23-21-52-17-19-53(20-18-52)32-14-9-10-15-33(32)55)48(7,66-44)63-22-16-35(62-8)27(3)45(65-30(6)54)39(49)42(59)28(4)40(25)57/h9-16,22,24-25,27-28,35,39-40,42,45,55,57-59H,17-21,23,49H2,1-8H3,(H,50,61)/b12-11+,22-16+,26-13-,51-46-/t25-,27+,28+,35-,39+,40-,42+,45+,48-/m0/s1.

What are the key properties of [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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?

[(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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 916.04 g/mol, XLogP of 3.39, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-14-amino-2,15,17-trihydroxy-6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethoxyimino]-11-methoxy-3,7,12,16,18,22-hexamethyl-23,27,29-trioxo-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 172985566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).