7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C56H64FN5O15 — CID 136506329

About 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 136506329) has the molecular formula C56H64FN5O15 and a molecular weight of 1066.15 g/mol. Its IUPAC name is 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 136506329
• Molecular Formula: C56H64FN5O15
• Molecular Weight: 1066.15 g/mol
• Exact Mass: 1065.44
• IUPAC Name: 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC3(CC2)N=c2c(c4c5c6c(C)c(O)c4c(O)/c2=N/C(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@](C)(O6)C5=O)N3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C56H64FN5O15/c1-24-12-11-13-25(2)53(70)58-41-40-39(59-56(60-40)17-19-61(20-18-56)43-34(57)22-32-42(51(43)74-10)62(31-14-15-31)23-33(47(32)67)54(71)72)36-37(48(41)68)46(66)29(6)50-38(36)52(69)55(8,77-50)75-21-16-35(73-9)26(3)49(76-30(7)63)28(5)45(65)27(4)44(24)64/h11-13,16,21-24,26-28,31,35,44-45,49,59,64-66,68H,14-15,17-20H2,1-10H3,(H,71,72)/b12-11?,21-16?,25-13?,58-41-/t24-,26+,27+,28+,35-,44-,45+,49+,55-/m0/s1
• InChIKey: NTTGPCUBTZKMOV-BWNYRRLRSA-N
• XLogP: 5.79
• TPSA: 277.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1066.15
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 136506329) is 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC3(CC2)N=c2c(c4c5c6c(C)c(O)c4c(O)/c2=N/C(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@](C)(O6)C5=O)N3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NTTGPCUBTZKMOV-BWNYRRLRSA-N. The full InChI is InChI=1S/C56H64FN5O15/c1-24-12-11-13-25(2)53(70)58-41-40-39(59-56(60-40)17-19-61(20-18-56)43-34(57)22-32-42(51(43)74-10)62(31-14-15-31)23-33(47(32)67)54(71)72)36-37(48(41)68)46(66)29(6)50-38(36)52(69)55(8,77-50)75-21-16-35(73-9)26(3)49(76-30(7)63)28(5)45(65)27(4)44(24)64/h11-13,16,21-24,26-28,31,35,44-45,49,59,64-66,68H,14-15,17-20H2,1-10H3,(H,71,72)/b12-11?,21-16?,25-13?,58-41-/t24-,26+,27+,28+,35-,44-,45+,49+,55-/m0/s1.

What are the key properties of 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1066.15 g/mol, XLogP of 5.79, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-1'-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 136506329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).