7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C56H65ClFN5O15 — CID 135813203

About 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 135813203) has the molecular formula C56H65ClFN5O15 and a molecular weight of 1102.61 g/mol. Its IUPAC name is 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 135813203
• Molecular Formula: C56H65ClFN5O15
• Molecular Weight: 1102.61 g/mol
• Exact Mass: 1101.41
• IUPAC Name: 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-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(O)c(c(/C=N\NCC5CCN(c6c(F)cc7c(=O)c(C(=O)O)cn(C8CC8)c7c6Cl)C5)c(O)c4c3C2=O)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
• InChI: InChI=1S/C56H65ClFN5O15/c1-24-11-10-12-25(2)54(72)61-42-34(21-60-59-20-31-15-17-62(22-31)44-36(58)19-33-43(41(44)57)63(32-13-14-32)23-35(48(33)68)55(73)74)49(69)38-39(50(42)70)47(67)29(6)52-40(38)53(71)56(8,78-52)76-18-16-37(75-9)26(3)51(77-30(7)64)28(5)46(66)27(4)45(24)65/h10-12,16,18-19,21,23-24,26-28,31-32,37,45-46,51,59,65-67,69-70H,13-15,17,20,22H2,1-9H3,(H,61,72)(H,73,74)/b11-10+,18-16+,25-12-,60-21-/t24-,26-,27-,28-,31?,37+,45+,46+,51-,56+/m1/s1
• InChIKey: KWIJSESHISVENP-TYUHTHFCSA-N
• XLogP: 7.34
• TPSA: 288.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1102.61
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 135813203) is 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-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(O)c(c(/C=N\NCC5CCN(c6c(F)cc7c(=O)c(C(=O)O)cn(C8CC8)c7c6Cl)C5)c(O)c4c3C2=O)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.

What is the InChIKey of 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KWIJSESHISVENP-TYUHTHFCSA-N. The full InChI is InChI=1S/C56H65ClFN5O15/c1-24-11-10-12-25(2)54(72)61-42-34(21-60-59-20-31-15-17-62(22-31)44-36(58)19-33-43(41(44)57)63(32-13-14-32)23-35(48(33)68)55(73)74)49(69)38-39(50(42)70)47(67)29(6)52-40(38)53(71)56(8,78-52)76-18-16-37(75-9)26(3)51(77-30(7)64)28(5)46(66)27(4)45(24)65/h10-12,16,18-19,21,23-24,26-28,31-32,37,45-46,51,59,65-67,69-70H,13-15,17,20,22H2,1-9H3,(H,61,72)(H,73,74)/b11-10+,18-16+,25-12-,60-21-/t24-,26-,27-,28-,31?,37+,45+,46+,51-,56+/m1/s1.

What are the key properties of 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1102.61 g/mol, XLogP of 7.34, 9 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[(2Z)-2-[[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]methyl]pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 135813203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).