8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

C57H67FN4O15 — CID 136648088

About 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 136648088) has the molecular formula C57H67FN4O15 and a molecular weight of 1067.17 g/mol. Its IUPAC name is 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 136648088
• Molecular Formula: C57H67FN4O15
• Molecular Weight: 1067.17 g/mol
• Exact Mass: 1066.46
• IUPAC Name: 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
• SMILES: CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\C[C@H]5CCN(c6c(F)cn7c(=O)c(C(=O)O)cc(C8CC8)c7c6C)C5)c(O)c4c3C2=O)NC(=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]1C
• InChI: InChI=1S/C57H67FN4O15/c1-25-12-11-13-26(2)54(70)60-43-37(22-59-21-33-16-18-61(23-33)45-28(4)44-35(34-14-15-34)20-36(56(72)73)55(71)62(44)24-38(45)58)49(67)40-41(50(43)68)48(66)31(7)52-42(40)53(69)57(9,77-52)75-19-17-39(74-10)27(3)51(76-32(8)63)30(6)47(65)29(5)46(25)64/h11-13,17,19-20,22,24-25,27,29-30,33-34,39,46-47,51,64-68H,14-16,18,21,23H2,1-10H3,(H,60,70)(H,72,73)/b12-11?,19-17?,26-13?,59-22-/t25-,27+,29+,30+,33+,39-,46-,47+,51+,57-/m0/s1
• InChIKey: QYVNONVBQVQTHE-WCTBQZEGSA-N
• XLogP: 7.34
• TPSA: 275.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1067.17
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 136648088) is 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\C[C@H]5CCN(c6c(F)cn7c(=O)c(C(=O)O)cc(C8CC8)c7c6C)C5)c(O)c4c3C2=O)NC(=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]1C.

What is the InChIKey of 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is QYVNONVBQVQTHE-WCTBQZEGSA-N. The full InChI is InChI=1S/C57H67FN4O15/c1-25-12-11-13-26(2)54(70)60-43-37(22-59-21-33-16-18-61(23-33)45-28(4)44-35(34-14-15-34)20-36(56(72)73)55(71)62(44)24-38(45)58)49(67)40-41(50(43)68)48(66)31(7)52-42(40)53(69)57(9,77-52)75-19-17-39(74-10)27(3)51(76-32(8)63)30(6)47(65)29(5)46(25)64/h11-13,17,19-20,22,24-25,27,29-30,33-34,39,46-47,51,64-68H,14-16,18,21,23H2,1-10H3,(H,60,70)(H,72,73)/b12-11?,19-17?,26-13?,59-22-/t25-,27+,29+,30+,33+,39-,46-,47+,51+,57-/m0/s1.

What are the key properties of 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 1067.17 g/mol, XLogP of 7.34, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3S)-3-[[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]methylideneamino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 136648088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).