8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

C59H72FN7O15 — CID 143174654

About 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 143174654) has the molecular formula C59H72FN7O15 and a molecular weight of 1138.26 g/mol. Its IUPAC name is 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 143174654
• Molecular Formula: C59H72FN7O15
• Molecular Weight: 1138.26 g/mol
• Exact Mass: 1137.51
• IUPAC Name: 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-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(N(C)C3CCN(c5c(F)cn6c(=O)c(C(=O)O)cc(C7CC7)c6c5C)C3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](N)[C@@H](O)[C@@H](N)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C59H72FN7O15/c1-26-11-10-12-27(2)56(75)63-44-47(65-19-15-33(16-20-65)64(8)34-17-21-66(24-34)46-29(4)45-35(32-13-14-32)23-36(58(77)78)57(76)67(45)25-37(46)60)51(72)39-40(50(44)71)49(70)30(5)53-41(39)55(74)59(7,82-53)80-22-18-38(79-9)28(3)54(81-31(6)68)43(62)52(73)42(61)48(26)69/h10-12,18,22-23,25-26,28,32-34,38,42-43,48,52,54,69-70,73H,13-17,19-21,24,61-62H2,1-9H3,(H,63,75)(H,77,78)/b11-10+,22-18+,27-12-/t26-,28+,34?,38-,42+,43+,48-,52+,54+,59-/m0/s1
• InChIKey: HWZLFMFEJSQPEW-FBTFBTEGSA-N
• XLogP: 3.65
• TPSA: 315.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.26
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	7
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 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 143174654) is 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-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(N(C)C3CCN(c5c(F)cn6c(=O)c(C(=O)O)cc(C7CC7)c6c5C)C3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](N)[C@@H](O)[C@@H](N)[C@H](OC(C)=O)[C@@H]1C)C4=O.

What is the InChIKey of 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is HWZLFMFEJSQPEW-FBTFBTEGSA-N. The full InChI is InChI=1S/C59H72FN7O15/c1-26-11-10-12-27(2)56(75)63-44-47(65-19-15-33(16-20-65)64(8)34-17-21-66(24-34)46-29(4)45-35(32-13-14-32)23-36(58(77)78)57(76)67(45)25-37(46)60)51(72)39-40(50(44)71)49(70)30(5)53-41(39)55(74)59(7,82-53)80-22-18-38(79-9)28(3)54(81-31(6)68)43(62)52(73)42(61)48(26)69/h10-12,18,22-23,25-26,28,32-34,38,42-43,48,52,54,69-70,73H,13-17,19-21,24,61-62H2,1-9H3,(H,63,75)(H,77,78)/b11-10+,22-18+,27-12-/t26-,28+,34?,38-,42+,43+,48-,52+,54+,59-/m0/s1.

What are the key properties of 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 1138.26 g/mol, XLogP of 3.65, 8 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[[1-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 143174654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).