1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid

C66H81FN6O17 — CID 91186949

About 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid (PubChem CID 91186949) has the molecular formula C66H81FN6O17 and a molecular weight of 1249.40 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid
• PubChem CID: 91186949
• Molecular Formula: C66H81FN6O17
• Molecular Weight: 1249.40 g/mol
• Exact Mass: 1248.56
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid
• SMILES: COc1c(N2CC3CCCN(C4CCN(C(=O)O[C@H]5[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)NC6=C(N7CCOCC7)C(=O)c7c(c(O)c(C)c8c7C(=O)[C@@](C)(OC=C[C@H](OC)[C@H]5C)O8)C6=O)CC4)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C66H81FN6O17/c1-32-12-10-13-33(2)63(81)68-49-52(69-23-26-87-27-24-69)58(79)46-47(57(49)78)55(76)37(6)60-48(46)62(80)66(7,90-60)88-25-19-45(85-8)34(3)59(36(5)54(75)35(4)53(32)74)89-65(84)70-21-17-40(18-22-70)72-20-11-14-38-29-71(31-44(38)72)51-43(67)28-41-50(61(51)86-9)73(39-15-16-39)30-42(56(41)77)64(82)83/h10,12-13,19,25,28,30,32,34-36,38-40,44-45,53-54,59,74-76H,11,14-18,20-24,26-27,29,31H2,1-9H3,(H,68,81)(H,82,83)/t32-,34+,35+,36+,38?,44?,45-,53-,54+,59+,66-/m0/s1
• InChIKey: VDFWZMPNFLFJAH-MRBVIQIHSA-N
• XLogP: 6.42
• TPSA: 285.71 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	1249.40
LogP ≤ 5	6.42
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 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid (CID 91186949) is 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid is COc1c(N2CC3CCCN(C4CCN(C(=O)O[C@H]5[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)NC6=C(N7CCOCC7)C(=O)c7c(c(O)c(C)c8c7C(=O)[C@@](C)(OC=C[C@H](OC)[C@H]5C)O8)C6=O)CC4)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid?

The InChIKey is VDFWZMPNFLFJAH-MRBVIQIHSA-N. The full InChI is InChI=1S/C66H81FN6O17/c1-32-12-10-13-33(2)63(81)68-49-52(69-23-26-87-27-24-69)58(79)46-47(57(49)78)55(76)37(6)60-48(46)62(80)66(7,90-60)88-25-19-45(85-8)34(3)59(36(5)54(75)35(4)53(32)74)89-65(84)70-21-17-40(18-22-70)72-20-11-14-38-29-71(31-44(38)72)51-43(67)28-41-50(61(51)86-9)73(39-15-16-39)30-42(56(41)77)64(82)83/h10,12-13,19,25,28,30,32,34-36,38-40,44-45,53-54,59,74-76H,11,14-18,20-24,26-27,29,31H2,1-9H3,(H,68,81)(H,82,83)/t32-,34+,35+,36+,38?,44?,45-,53-,54+,59+,66-/m0/s1.

What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid has a molecular weight of 1249.40 g/mol, XLogP of 6.42, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[1-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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-13-yl]oxycarbonyl]piperidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 91186949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).