7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C58H66FN5O17 — CID 91179209

About 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 91179209) has the molecular formula C58H66FN5O17 and a molecular weight of 1124.18 g/mol. Its IUPAC name is 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 91179209
• Molecular Formula: C58H66FN5O17
• Molecular Weight: 1124.18 g/mol
• Exact Mass: 1123.44
• IUPAC Name: 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CC(NC(=O)C3CN(C4=C5NC(=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@@]6(C)Oc7c(C)c(O)c(c(c7C6=O)C4=O)C5=O)C3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C58H66FN5O17/c1-24-12-11-13-25(2)55(73)61-41-44(62-19-31(20-62)56(74)60-32-21-63(22-32)43-36(59)18-34-42(53(43)78-10)64(33-14-15-33)23-35(48(34)69)57(75)76)50(71)38-39(49(41)70)47(68)29(6)52-40(38)54(72)58(8,81-52)79-17-16-37(77-9)26(3)51(80-30(7)65)28(5)46(67)27(4)45(24)66/h11-13,16-18,23-24,26-28,31-33,37,45-46,51,66-68H,14-15,19-22H2,1-10H3,(H,60,74)(H,61,73)(H,75,76)/t24-,26+,27+,28+,37-,45-,46+,51+,58-/m0/s1
• InChIKey: WMRFJCYIPXLGKL-JLXCKRGPSA-N
• XLogP: 4.39
• TPSA: 299.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.18
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 91179209) is 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC(NC(=O)C3CN(C4=C5NC(=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@@]6(C)Oc7c(C)c(O)c(c(c7C6=O)C4=O)C5=O)C3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is WMRFJCYIPXLGKL-JLXCKRGPSA-N. The full InChI is InChI=1S/C58H66FN5O17/c1-24-12-11-13-25(2)55(73)61-41-44(62-19-31(20-62)56(74)60-32-21-63(22-32)43-36(59)18-34-42(53(43)78-10)64(33-14-15-33)23-35(48(34)69)57(75)76)50(71)38-39(49(41)70)47(68)29(6)52-40(38)54(72)58(8,81-52)79-17-16-37(77-9)26(3)51(80-30(7)65)28(5)46(67)27(4)45(24)66/h11-13,16-18,23-24,26-28,31-33,37,45-46,51,66-68H,14-15,19-22H2,1-10H3,(H,60,74)(H,61,73)(H,75,76)/t24-,26+,27+,28+,37-,45-,46+,51+,58-/m0/s1.

What are the key properties of 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1124.18 g/mol, XLogP of 4.39, 9 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]azetidine-3-carbonyl]amino]azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91179209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).