[(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C61H69F3N6O14 — CID 135548387

About [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

[(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 135548387) has the molecular formula C61H69F3N6O14 and a molecular weight of 1167.24 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 135548387
• Molecular Formula: C61H69F3N6O14
• Molecular Weight: 1167.24 g/mol
• Exact Mass: 1166.48
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(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(=O)N2CCN(c3ccc(C(=O)Nc5ccc6[nH]c(C)cc6c5)cc3C(F)(F)F)CC2)[C@@H]1C)C4=O
• InChI: InChI=1S/C61H69F3N6O14/c1-30-11-10-12-31(2)57(77)67-47-48(69-22-25-81-26-23-69)53(75)44-45(52(47)74)51(73)36(7)55-46(44)56(76)60(8,84-55)82-24-17-43(80-9)33(4)54(35(6)50(72)34(5)49(30)71)83-59(79)70-20-18-68(19-21-70)42-16-13-37(29-40(42)61(62,63)64)58(78)66-39-14-15-41-38(28-39)27-32(3)65-41/h10-17,24,27-30,33-35,43,49-50,54,65,71-73H,18-23,25-26H2,1-9H3,(H,66,78)(H,67,77)/b11-10+,24-17+,31-12-/t30-,33-,34-,35-,43+,49-,50-,54+,60+/m1/s1
• InChIKey: QTKIVZRPFSGDRN-CZQRLSGUSA-N
• XLogP: 7.75
• TPSA: 258.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.24
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 135548387) is [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(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(=O)N2CCN(c3ccc(C(=O)Nc5ccc6[nH]c(C)cc6c5)cc3C(F)(F)F)CC2)[C@@H]1C)C4=O.

What is the InChIKey of [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is QTKIVZRPFSGDRN-CZQRLSGUSA-N. The full InChI is InChI=1S/C61H69F3N6O14/c1-30-11-10-12-31(2)57(77)67-47-48(69-22-25-81-26-23-69)53(75)44-45(52(47)74)51(73)36(7)55-46(44)56(76)60(8,84-55)82-24-17-43(80-9)33(4)54(35(6)50(72)34(5)49(30)71)83-59(79)70-20-18-68(19-21-70)42-16-13-37(29-40(42)61(62,63)64)58(78)66-39-14-15-41-38(28-39)27-32(3)65-41/h10-17,24,27-30,33-35,43,49-50,54,65,71-73H,18-23,25-26H2,1-9H3,(H,66,78)(H,67,77)/b11-10+,24-17+,31-12-/t30-,33-,34-,35-,43+,49-,50-,54+,60+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

[(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 1167.24 g/mol, XLogP of 7.75, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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] 4-[4-[(2-methyl-1H-indol-5-yl)carbamoyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 135548387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).