[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate

C54H62FN5O14 — CID 58912933

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate (PubChem CID 58912933) has the molecular formula C54H62FN5O14 and a molecular weight of 1024.11 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate
• PubChem CID: 58912933
• Molecular Formula: C54H62FN5O14
• Molecular Weight: 1024.11 g/mol
• Exact Mass: 1023.43
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate
• SMILES: C=C(O)c1cn(C2CC2)c2nc(N3CCN(C4=C5NC(=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](C)[C@@H](OC)/C=C/O[C@@]6(C)Oc7c(C)c(O)c(c(c7C6=O)C4=O)C5=O)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C54H62FN5O14/c1-24-12-11-13-25(2)53(70)56-40-41(58-17-19-59(20-18-58)52-35(55)22-33-45(66)34(30(7)61)23-60(32-14-15-32)51(33)57-52)47(68)37-38(46(40)67)44(65)29(6)49-39(37)50(69)54(9,74-49)72-21-16-36(71-10)26(3)48(73-31(8)62)28(5)43(64)27(4)42(24)63/h11-13,16,21-24,26-28,32,36,42-43,48,61,63-65H,7,14-15,17-20H2,1-6,8-10H3,(H,56,70)/b12-11+,21-16+,25-13-/t24-,26+,27+,28+,36-,42-,43+,48+,54-/m0/s1
• InChIKey: ZILWEPYWNKTAPT-AVZLESDVSA-N
• XLogP: 5.49
• TPSA: 256.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.11
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate (CID 58912933) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate is C=C(O)c1cn(C2CC2)c2nc(N3CCN(C4=C5NC(=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](C)[C@@H](OC)/C=C/O[C@@]6(C)Oc7c(C)c(O)c(c(c7C6=O)C4=O)C5=O)CC3)c(F)cc2c1=O.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate?

The InChIKey is ZILWEPYWNKTAPT-AVZLESDVSA-N. The full InChI is InChI=1S/C54H62FN5O14/c1-24-12-11-13-25(2)53(70)56-40-41(58-17-19-59(20-18-58)52-35(55)22-33-45(66)34(30(7)61)23-60(32-14-15-32)51(33)57-52)47(68)37-38(46(40)67)44(65)29(6)49-39(37)50(69)54(9,74-49)72-21-16-36(71-10)26(3)48(73-31(8)62)28(5)43(64)27(4)42(24)63/h11-13,16,21-24,26-28,32,36,42-43,48,61,63-65H,7,14-15,17-20H2,1-6,8-10H3,(H,56,70)/b12-11+,21-16+,25-13-/t24-,26+,27+,28+,36-,42-,43+,48+,54-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate has a molecular weight of 1024.11 g/mol, XLogP of 5.49, 6 rotatable bonds, 5 hydrogen bond donors, and 18 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-[4-[8-cyclopropyl-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazin-1-yl]-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-13-yl] acetate is sourced from PubChem (CID 58912933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).