1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid

C63H79FN6O14 — CID 135453179

About 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid

1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 135453179) has the molecular formula C63H79FN6O14 and a molecular weight of 1163.35 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 135453179
• Molecular Formula: C63H79FN6O14
• Molecular Weight: 1163.35 g/mol
• Exact Mass: 1162.56
• IUPAC Name: 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6([C@@H]7CCN(c8c(F)cn9c(=O)c(C(=O)O)cc(C%10CC%10)c9c8C)C7)CC6)CC5)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](O)[C@@H]1C
• InChI: InChI=1S/C63H79FN6O14/c1-30-12-11-13-31(2)59(78)66-48-42(55(75)45-46(56(48)76)54(74)36(7)57-47(45)58(77)62(8,84-57)83-25-19-44(82-10)32(3)52(72)35(6)53(73)34(5)51(30)71)27-65-69-23-17-39(18-24-69)67(9)63(20-21-63)38-16-22-68(28-38)50-33(4)49-40(37-14-15-37)26-41(61(80)81)60(79)70(49)29-43(50)64/h11-13,19,25-27,29-30,32,34-35,37-39,44,51-53,71-76H,14-18,20-24,28H2,1-10H3,(H,66,78)(H,80,81)/b12-11+,25-19+,31-13-,65-27+/t30-,32+,34+,35-,38+,44-,51-,52+,53+,62-/m0/s1
• InChIKey: SYAHPNWOMHDEFX-YKVYHGIBSA-N
• XLogP: 7.61
• TPSA: 276.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.35
LogP ≤ 5	7.61
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 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 135453179) is 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6([C@@H]7CCN(c8c(F)cn9c(=O)c(C(=O)O)cc(C%10CC%10)c9c8C)C7)CC6)CC5)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](O)[C@@H]1C.

What is the InChIKey of 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is SYAHPNWOMHDEFX-YKVYHGIBSA-N. The full InChI is InChI=1S/C63H79FN6O14/c1-30-12-11-13-31(2)59(78)66-48-42(55(75)45-46(56(48)76)54(74)36(7)57-47(45)58(77)62(8,84-57)83-25-19-44(82-10)32(3)52(72)35(6)53(73)34(5)51(30)71)27-65-69-23-17-39(18-24-69)67(9)63(20-21-63)38-16-22-68(28-38)50-33(4)49-40(37-14-15-37)26-41(61(80)81)60(79)70(49)29-43(50)64/h11-13,19,25-27,29-30,32,34-35,37-39,44,51-53,71-76H,14-18,20-24,28H2,1-10H3,(H,66,78)(H,80,81)/b12-11+,25-19+,31-13-,65-27+/t30-,32+,34+,35-,38+,44-,51-,52+,53+,62-/m0/s1.

What are the key properties of 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?

1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 1163.35 g/mol, XLogP of 7.61, 9 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-fluoro-8-[(3R)-3-[1-[[1-[(E)-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 135453179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).