7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C61H74FN5O16 — CID 91265690

About 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 91265690) has the molecular formula C61H74FN5O16 and a molecular weight of 1152.28 g/mol. Its IUPAC name is 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 91265690
• Molecular Formula: C61H74FN5O16
• Molecular Weight: 1152.28 g/mol
• Exact Mass: 1151.51
• IUPAC Name: 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCCC(NC3CCN(C4=C5NC(=O)C(C)=CC=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=CO[C@@]6(C)Oc7c(C)c(O)c(c(c7C6=O)C4=O)C5=O)CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C61H74FN5O16/c1-28-13-11-14-29(2)59(76)64-45-48(65-22-18-35(19-23-65)63-36-15-12-21-66(26-36)47-40(62)25-38-46(57(47)80-10)67(37-16-17-37)27-39(52(38)72)60(77)78)54(74)42-43(53(45)73)51(71)33(6)56-44(42)58(75)61(8,83-56)81-24-20-41(79-9)30(3)55(82-34(7)68)32(5)50(70)31(4)49(28)69/h11,13-14,20,24-25,27-28,30-32,35-37,41,49-50,55,63,69-71H,12,15-19,21-23,26H2,1-10H3,(H,64,76)(H,77,78)/t28-,30+,31+,32+,36?,41-,49-,50+,55+,61-/m0/s1
• InChIKey: BFOSMBPNUFMCJU-RTUAOBOXSA-N
• XLogP: 6.18
• TPSA: 282.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1152.28
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 91265690) is 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCCC(NC3CCN(C4=C5NC(=O)C(C)=CC=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=CO[C@@]6(C)Oc7c(C)c(O)c(c(c7C6=O)C4=O)C5=O)CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BFOSMBPNUFMCJU-RTUAOBOXSA-N. The full InChI is InChI=1S/C61H74FN5O16/c1-28-13-11-14-29(2)59(76)64-45-48(65-22-18-35(19-23-65)63-36-15-12-21-66(26-36)47-40(62)25-38-46(57(47)80-10)67(37-16-17-37)27-39(52(38)72)60(77)78)54(74)42-43(53(45)73)51(71)33(6)56-44(42)58(75)61(8,83-56)81-24-20-41(79-9)30(3)55(82-34(7)68)32(5)50(70)31(4)49(28)69/h11,13-14,20,24-25,27-28,30-32,35-37,41,49-50,55,63,69-71H,12,15-19,21-23,26H2,1-10H3,(H,64,76)(H,77,78)/t28-,30+,31+,32+,36?,41-,49-,50+,55+,61-/m0/s1.

What are the key properties of 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1152.28 g/mol, XLogP of 6.18, 9 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[1-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-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]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91265690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).