[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate

C62H74ClFN6O15 — CID 136649399

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate (PubChem CID 136649399) has the molecular formula C62H74ClFN6O15 and a molecular weight of 1197.75 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate
• PubChem CID: 136649399
• Molecular Formula: C62H74ClFN6O15
• Molecular Weight: 1197.75 g/mol
• Exact Mass: 1196.49
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCC(C(=O)NC6CCN(c7c(F)cc8c(=O)c(C(C)=O)cn(C9CC9)c8c7Cl)C6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C62H74ClFN6O15/c1-28-12-11-13-29(2)60(80)67-48-40(25-65-69-21-16-36(17-22-69)61(81)66-37-18-20-68(26-37)50-42(64)24-39-49(47(50)63)70(38-14-15-38)27-41(34(7)71)54(39)76)55(77)44-45(56(48)78)53(75)33(6)58-46(44)59(79)62(9,85-58)83-23-19-43(82-10)30(3)57(84-35(8)72)32(5)52(74)31(4)51(28)73/h11-13,19,23-25,27-28,30-32,36-38,43,51-52,57,73-75,77-78H,14-18,20-22,26H2,1-10H3,(H,66,81)(H,67,80)/b12-11+,23-19+,29-13-,65-25-/t28-,30+,31+,32+,37?,43-,51-,52+,57+,62-/m0/s1
• InChIKey: JHVZIERCYXTKON-HLBGCRBDSA-N
• XLogP: 7.84
• TPSA: 288.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1197.75
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate (CID 136649399) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCC(C(=O)NC6CCN(c7c(F)cc8c(=O)c(C(C)=O)cn(C9CC9)c8c7Cl)C6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate?

The InChIKey is JHVZIERCYXTKON-HLBGCRBDSA-N. The full InChI is InChI=1S/C62H74ClFN6O15/c1-28-12-11-13-29(2)60(80)67-48-40(25-65-69-21-16-36(17-22-69)61(81)66-37-18-20-68(26-37)50-42(64)24-39-49(47(50)63)70(38-14-15-38)27-41(34(7)71)54(39)76)55(77)44-45(56(48)78)53(75)33(6)58-46(44)59(79)62(9,85-58)83-23-19-43(82-10)30(3)57(84-35(8)72)32(5)52(74)31(4)51(28)73/h11-13,19,23-25,27-28,30-32,36-38,43,51-52,57,73-75,77-78H,14-18,20-22,26H2,1-10H3,(H,66,81)(H,67,80)/b12-11+,23-19+,29-13-,65-25-/t28-,30+,31+,32+,37?,43-,51-,52+,57+,62-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate has a molecular weight of 1197.75 g/mol, XLogP of 7.84, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[[1-(3-acetyl-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyl]piperidin-1-yl]iminomethyl]-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-13-yl] acetate is sourced from PubChem (CID 136649399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).