7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C61H74FN7O16 — CID 163558123

About 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 163558123) has the molecular formula C61H74FN7O16 and a molecular weight of 1180.29 g/mol. Its IUPAC name is 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 163558123
• Molecular Formula: C61H74FN7O16
• Molecular Weight: 1180.29 g/mol
• Exact Mass: 1179.52
• IUPAC Name: 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CC3CCCN(C4CCN(C5=C6NC(=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](C)[C@@H](OC)C=CO[C@@]7(C)Oc8c(C)c(O)c(c(c8C7=O)C5=O)C6=O)CC4)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C61H74FN7O16/c1-27-11-9-12-28(2)59(78)65-45-48(66-20-16-34(17-21-66)68-19-10-13-32-24-67(26-38(32)68)47-37(62)23-35-46(57(47)82-8)69(33-14-15-33)25-36(51(35)73)60(79)80)53(75)40-41(52(45)74)50(72)30(4)55-42(40)58(77)61(6,85-55)83-22-18-39(81-7)29(3)56(84-31(5)70)44(64)54(76)43(63)49(27)71/h9,11-12,18,22-23,25,27,29,32-34,38-39,43-44,49,54,56,71-72,76H,10,13-17,19-21,24,26,63-64H2,1-8H3,(H,65,78)(H,79,80)/b11-9+,22-18?,28-12-/t27-,29+,32?,38?,39-,43+,44+,49-,54+,56+,61-/m0/s1
• InChIKey: FOVOACGIXYJTEZ-MOLCOPFOSA-N
• XLogP: 3.90
• TPSA: 325.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.29
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 163558123) is 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC3CCCN(C4CCN(C5=C6NC(=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](C)[C@@H](OC)C=CO[C@@]7(C)Oc8c(C)c(O)c(c(c8C7=O)C5=O)C6=O)CC4)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FOVOACGIXYJTEZ-MOLCOPFOSA-N. The full InChI is InChI=1S/C61H74FN7O16/c1-27-11-9-12-28(2)59(78)65-45-48(66-20-16-34(17-21-66)68-19-10-13-32-24-67(26-38(32)68)47-37(62)23-35-46(57(47)82-8)69(33-14-15-33)25-36(51(35)73)60(79)80)53(75)40-41(52(45)74)50(72)30(4)55-42(40)58(77)61(6,85-55)83-22-18-39(81-7)29(3)56(84-31(5)70)44(64)54(76)43(63)49(27)71/h9,11-12,18,22-23,25,27,29,32-34,38-39,43-44,49,54,56,71-72,76H,10,13-17,19-21,24,26,63-64H2,1-8H3,(H,65,78)(H,79,80)/b11-9+,22-18?,28-12-/t27-,29+,32?,38?,39-,43+,44+,49-,54+,56+,61-/m0/s1.

What are the key properties of 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1180.29 g/mol, XLogP of 3.90, 8 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[1-[(7S,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]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 163558123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).