[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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

C57H70FN5O13 — CID 135971538

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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 135971538) has the molecular formula C57H70FN5O13 and a molecular weight of 1052.21 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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: 135971538
• Molecular Formula: C57H70FN5O13
• Molecular Weight: 1052.21 g/mol
• Exact Mass: 1051.50
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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/NCC5CCN(c6c(F)cn7c(=O)c(C)cc(C8CC8)c7c6C)C5)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/C57H70FN5O13/c1-26-13-12-14-27(2)55(71)61-44-38(23-60-59-22-35-17-19-62(24-35)46-30(5)45-37(36-15-16-36)21-28(3)56(72)63(45)25-39(46)58)50(68)41-42(51(44)69)49(67)33(8)53-43(41)54(70)57(10,76-53)74-20-18-40(73-11)29(4)52(75-34(9)64)32(7)48(66)31(6)47(26)65/h12-14,18,20-21,23,25-26,29,31-32,35-36,40,47-48,52,59,65-69H,15-17,19,22,24H2,1-11H3,(H,61,71)/b13-12+,20-18+,27-14-,60-23+/t26-,29+,31+,32+,35?,40-,47-,48+,52+,57-/m0/s1
• InChIKey: PQXLQYJFTLHBEO-RTQCJVILSA-N
• XLogP: 7.45
• TPSA: 250.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1052.21
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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 135971538) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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/NCC5CCN(c6c(F)cn7c(=O)c(C)cc(C8CC8)c7c6C)C5)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-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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 PQXLQYJFTLHBEO-RTQCJVILSA-N. The full InChI is InChI=1S/C57H70FN5O13/c1-26-13-12-14-27(2)55(71)61-44-38(23-60-59-22-35-17-19-62(24-35)46-30(5)45-37(36-15-16-36)21-28(3)56(72)63(45)25-39(46)58)50(68)41-42(51(44)69)49(67)33(8)53-43(41)54(70)57(10,76-53)74-20-18-40(73-11)29(4)52(75-34(9)64)32(7)48(66)31(6)47(26)65/h12-14,18,20-21,23,25-26,29,31-32,35-36,40,47-48,52,59,65-69H,15-17,19,22,24H2,1-11H3,(H,61,71)/b13-12+,20-18+,27-14-,60-23+/t26-,29+,31+,32+,35?,40-,47-,48+,52+,57-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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 1052.21 g/mol, XLogP of 7.45, 8 rotatable bonds, 7 hydrogen bond donors, and 17 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-[(E)-[[1-(9-cyclopropyl-3-fluoro-1,7-dimethyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]methylhydrazinylidene]methyl]-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 135971538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).