7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C60H72FN7O16 — CID 135795222

About 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135795222) has the molecular formula C60H72FN7O16 and a molecular weight of 1166.27 g/mol. Its IUPAC name is 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135795222
• Molecular Formula: C60H72FN7O16
• Molecular Weight: 1166.27 g/mol
• Exact Mass: 1165.50
• IUPAC Name: 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CNC1CCN(C2=C3NC(=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](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)CC1
• InChI: InChI=1S/C60H72FN7O16/c1-27-12-11-13-28(2)58(77)63-45-46(66-19-16-35(17-20-66)62-23-34-24-67(26-40(34)65-81-10)57-39(61)22-37-50(73)38(59(78)79)25-68(36-14-15-36)56(37)64-57)52(75)42-43(51(45)74)49(72)32(6)54-44(42)55(76)60(8,84-54)82-21-18-41(80-9)29(3)53(83-33(7)69)31(5)48(71)30(4)47(27)70/h11-13,18,21-22,25,27,29-31,34-36,41,47-48,53,62,70-72H,14-17,19-20,23-24,26H2,1-10H3,(H,63,77)(H,78,79)/b12-11+,21-18+,28-13-,65-40+/t27-,29-,30-,31-,34?,41+,47+,48+,53+,60+/m1/s1
• InChIKey: PRNQBCCHSPQOLT-KZTKQICASA-N
• XLogP: 5.03
• TPSA: 307.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1166.27
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135795222) is 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CNC1CCN(C2=C3NC(=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](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)CC1.

What is the InChIKey of 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is PRNQBCCHSPQOLT-KZTKQICASA-N. The full InChI is InChI=1S/C60H72FN7O16/c1-27-12-11-13-28(2)58(77)63-45-46(66-19-16-35(17-20-66)62-23-34-24-67(26-40(34)65-81-10)57-39(61)22-37-50(73)38(59(78)79)25-68(36-14-15-36)56(37)64-57)52(75)42-43(51(45)74)49(72)32(6)54-44(42)55(76)60(8,84-54)82-21-18-41(80-9)29(3)53(83-33(7)69)31(5)48(71)30(4)47(27)70/h11-13,18,21-22,25,27,29-31,34-36,41,47-48,53,62,70-72H,14-17,19-20,23-24,26H2,1-10H3,(H,63,77)(H,78,79)/b12-11+,21-18+,28-13-,65-40+/t27-,29-,30-,31-,34?,41+,47+,48+,53+,60+/m1/s1.

What are the key properties of 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 1166.27 g/mol, XLogP of 5.03, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4Z)-3-[[[1-[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,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]amino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135795222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).