7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C56H66FN5O15 — CID 135582743

About 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 135582743) has the molecular formula C56H66FN5O15 and a molecular weight of 1068.16 g/mol. Its IUPAC name is 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 135582743
• Molecular Formula: C56H66FN5O15
• Molecular Weight: 1068.16 g/mol
• Exact Mass: 1067.45
• IUPAC Name: 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/OCCN2CCN(c3cc5c(cc3F)c(=O)c(C(=O)O)cn5C3CC3)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](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C56H66FN5O15/c1-27-11-10-12-28(2)54(70)58-38-24-41(64)43-44(50(38)69)48(67)32(6)52-45(43)53(56(8,77-52)74-21-15-42(73-9)29(3)51(76-33(7)63)31(5)47(66)30(4)46(27)65)59-75-22-20-60-16-18-61(19-17-60)40-25-39-35(23-37(40)57)49(68)36(55(71)72)26-62(39)34-13-14-34/h10-12,15,21,23-27,29-31,34,42,46-47,51,65-67H,13-14,16-20,22H2,1-9H3,(H,58,70)(H,71,72)/b11-10+,21-15+,28-12-,59-53-/t27-,29-,30-,31-,42+,46+,47+,51-,56+/m1/s1
• InChIKey: BXJZATJHIZDQGH-QEJRSGQISA-N
• XLogP: 5.48
• TPSA: 265.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.16
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 135582743) is 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/OCCN2CCN(c3cc5c(cc3F)c(=O)c(C(=O)O)cn5C3CC3)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](C)[C@H](OC(C)=O)[C@@H]1C)C4=O.

What is the InChIKey of 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BXJZATJHIZDQGH-QEJRSGQISA-N. The full InChI is InChI=1S/C56H66FN5O15/c1-27-11-10-12-28(2)54(70)58-38-24-41(64)43-44(50(38)69)48(67)32(6)52-45(43)53(56(8,77-52)74-21-15-42(73-9)29(3)51(76-33(7)63)31(5)47(66)30(4)46(27)65)59-75-22-20-60-16-18-61(19-17-60)40-25-39-35(23-37(40)57)49(68)36(55(71)72)26-62(39)34-13-14-34/h10-12,15,21,23-27,29-31,34,42,46-47,51,65-67H,13-14,16-20,22H2,1-9H3,(H,58,70)(H,71,72)/b11-10+,21-15+,28-12-,59-53-/t27-,29-,30-,31-,42+,46+,47+,51-,56+/m1/s1.

What are the key properties of 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1068.16 g/mol, XLogP of 5.48, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[(Z)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-6-ylidene]amino]oxyethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 135582743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).