7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C56H66FN5O16 — CID 135769220

About 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 135769220) has the molecular formula C56H66FN5O16 and a molecular weight of 1084.16 g/mol. Its IUPAC name is 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 135769220
• Molecular Formula: C56H66FN5O16
• Molecular Weight: 1084.16 g/mol
• Exact Mass: 1083.45
• IUPAC Name: 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC(N/N=C/c3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N4)O6)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C56H66FN5O16/c1-24-12-11-13-25(2)54(71)59-41-34(21-58-60-31-16-18-61(22-31)43-36(57)20-33-42(52(43)75-10)62(32-14-15-32)23-35(47(33)67)55(72)73)48(68)38-39(49(41)69)46(66)29(6)51-40(38)53(70)56(8,78-51)76-19-17-37(74-9)26(3)50(77-30(7)63)28(5)45(65)27(4)44(24)64/h11-13,17,19-21,23-24,26-28,31-32,37,44-45,50,60,64-66,68-69H,14-16,18,22H2,1-10H3,(H,59,71)(H,72,73)/b12-11+,19-17+,25-13-,58-21+/t24-,26-,27-,28-,31?,37+,44+,45+,50-,56+/m1/s1
• InChIKey: JRLGQCZAHLNYCT-HJDNGKDUSA-N
• XLogP: 6.45
• TPSA: 297.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1084.16
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 135769220) is 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC(N/N=C/c3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N4)O6)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JRLGQCZAHLNYCT-HJDNGKDUSA-N. The full InChI is InChI=1S/C56H66FN5O16/c1-24-12-11-13-25(2)54(71)59-41-34(21-58-60-31-16-18-61(22-31)43-36(57)20-33-42(52(43)75-10)62(32-14-15-32)23-35(47(33)67)55(72)73)48(68)38-39(49(41)69)46(66)29(6)51-40(38)53(70)56(8,78-51)76-19-17-37(74-9)26(3)50(77-30(7)63)28(5)45(65)27(4)44(24)64/h11-13,17,19-21,23-24,26-28,31-32,37,44-45,50,60,64-66,68-69H,14-16,18,22H2,1-10H3,(H,59,71)(H,72,73)/b12-11+,19-17+,25-13-,58-21+/t24-,26-,27-,28-,31?,37+,44+,45+,50-,56+/m1/s1.

What are the key properties of 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1084.16 g/mol, XLogP of 6.45, 9 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2E)-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]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 135769220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).