7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

C62H76N6O16 — CID 143082328

About 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 143082328) has the molecular formula C62H76N6O16 and a molecular weight of 1161.32 g/mol. Its IUPAC name is 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143082328
• Molecular Formula: C62H76N6O16
• Molecular Weight: 1161.32 g/mol
• Exact Mass: 1160.53
• IUPAC Name: 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: C=Cc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1CCC(N2CCN(/N=C/c3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6)CC2)C1
• InChI: InChI=1S/C62H76N6O16/c1-12-37-26-40-49(68(38-16-17-38)29-42(53(40)73)61(78)79)58(81-11)48(37)66-20-18-39(28-66)65-21-23-67(24-22-65)63-27-41-47-55(75)45-44(54(41)74)46-57(35(7)52(45)72)84-62(9,59(46)76)82-25-19-43(80-10)32(4)56(83-36(8)69)34(6)51(71)33(5)50(70)30(2)14-13-15-31(3)60(77)64-47/h12-15,19,25-27,29-30,32-34,38-39,43,50-51,56,70-72,74-75H,1,16-18,20-24,28H2,2-11H3,(H,64,77)(H,78,79)/b14-13+,25-19+,31-15-,63-27+/t30-,32+,33+,34+,39?,43-,50-,51+,56+,62-/m0/s1
• InChIKey: NJVWSWUIZRGUIS-YNLIQTNFSA-N
• XLogP: 6.98
• TPSA: 291.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.32
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 143082328) is 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is C=Cc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1CCC(N2CCN(/N=C/c3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6)CC2)C1.

What is the InChIKey of 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NJVWSWUIZRGUIS-YNLIQTNFSA-N. The full InChI is InChI=1S/C62H76N6O16/c1-12-37-26-40-49(68(38-16-17-38)29-42(53(40)73)61(78)79)58(81-11)48(37)66-20-18-39(28-66)65-21-23-67(24-22-65)63-27-41-47-55(75)45-44(54(41)74)46-57(35(7)52(45)72)84-62(9,59(46)76)82-25-19-43(80-10)32(4)56(83-36(8)69)34(6)51(71)33(5)50(70)30(2)14-13-15-31(3)60(77)64-47/h12-15,19,25-27,29-30,32-34,38-39,43,50-51,56,70-72,74-75H,1,16-18,20-24,28H2,2-11H3,(H,64,77)(H,78,79)/b14-13+,25-19+,31-15-,63-27+/t30-,32+,33+,34+,39?,43-,50-,51+,56+,62-/m0/s1.

What are the key properties of 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1161.32 g/mol, XLogP of 6.98, 10 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-6-ethenyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143082328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).