7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C65H74F3N7O15 — CID 11499144

About 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 11499144) has the molecular formula C65H74F3N7O15 and a molecular weight of 1250.33 g/mol. Its IUPAC name is 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 11499144
• Molecular Formula: C65H74F3N7O15
• Molecular Weight: 1250.33 g/mol
• Exact Mass: 1249.52
• IUPAC Name: 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(N3CCN(C5CCN(c6nc7c(cc6F)c(=O)c(C(=O)O)cn7-c6ccc(F)cc6F)C5)CC3)CC2)=C(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)C4=O
• InChI: InChI=1S/C65H74F3N7O15/c1-31-11-10-12-32(2)63(84)69-50-51(57(82)47-48(56(50)81)54(79)36(6)59-49(47)60(83)65(8,90-59)88-26-18-46(87-9)33(3)58(89-37(7)76)35(5)53(78)34(4)52(31)77)73-19-15-39(16-20-73)71-22-24-72(25-23-71)40-17-21-74(29-40)62-44(68)28-41-55(80)42(64(85)86)30-75(61(41)70-62)45-14-13-38(66)27-43(45)67/h10-14,18,26-28,30-31,33-35,39-40,46,52-53,58,77-79H,15-17,19-25,29H2,1-9H3,(H,69,84)(H,85,86)/b11-10+,26-18+,32-12-/t31-,33+,34+,35+,40?,46-,52-,53+,58+,65-/m0/s1
• InChIKey: FCJHMYDEYAGGDK-WZVYUBKFSA-N
• XLogP: 6.13
• TPSA: 280.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.33
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 11499144) is 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(N3CCN(C5CCN(c6nc7c(cc6F)c(=O)c(C(=O)O)cn7-c6ccc(F)cc6F)C5)CC3)CC2)=C(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)C4=O.

What is the InChIKey of 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is FCJHMYDEYAGGDK-WZVYUBKFSA-N. The full InChI is InChI=1S/C65H74F3N7O15/c1-31-11-10-12-32(2)63(84)69-50-51(57(82)47-48(56(50)81)54(79)36(6)59-49(47)60(83)65(8,90-59)88-26-18-46(87-9)33(3)58(89-37(7)76)35(5)53(78)34(4)52(31)77)73-19-15-39(16-20-73)71-22-24-72(25-23-71)40-17-21-74(29-40)62-44(68)28-41-55(80)42(64(85)86)30-75(61(41)70-62)45-14-13-38(66)27-43(45)67/h10-14,18,26-28,30-31,33-35,39-40,46,52-53,58,77-79H,15-17,19-25,29H2,1-9H3,(H,69,84)(H,85,86)/b11-10+,26-18+,32-12-/t31-,33+,34+,35+,40?,46-,52-,53+,58+,65-/m0/s1.

What are the key properties of 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 1250.33 g/mol, XLogP of 6.13, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 11499144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).