1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate

C58H69F3N2O18 — CID 146321147

About 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate

1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate (PubChem CID 146321147) has the molecular formula C58H69F3N2O18 and a molecular weight of 1139.18 g/mol. Its IUPAC name is 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate.

Molecular Properties

• Compound Name: 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
• PubChem CID: 146321147
• Molecular Formula: C58H69F3N2O18
• Molecular Weight: 1139.18 g/mol
• Exact Mass: 1138.45
• IUPAC Name: 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
• SMILES: CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)NCc2cccc(C(F)(F)F)c2)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@H]1C)O4)C2=O
• InChI: InChI=1S/C58H69F3N2O18/c1-26-14-12-17-36(31(6)78-55(73)56(9,10)23-41(66)62-24-34-15-13-16-35(20-34)58(59,60)61)47(68)28(3)46(67)29(4)50(79-33(8)64)27(2)39(80-42-22-40-52(32(7)77-42)75-25-74-40)18-19-76-57(11)53(71)45-43-38(65)21-37(63-54(26)72)49(70)44(43)48(69)30(5)51(45)81-57/h12-21,27-29,31-32,36,39-40,42,46-47,50,52,67-69H,22-25H2,1-11H3,(H,62,66)(H,63,72)/b17-12+,19-18+,26-14-/t27-,28+,29-,31?,32-,36-,39+,40+,42+,46-,47-,50-,52-,57+/m1/s1
• InChIKey: QTHUYLCJGZAMOH-MBLRWHJKSA-N
• XLogP: 6.54
• TPSA: 278.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.18
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?

The IUPAC name of 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate (CID 146321147) is 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate.

What is the SMILES notation for 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?

The canonical SMILES for 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate is CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)NCc2cccc(C(F)(F)F)c2)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@H]1C)O4)C2=O.

What is the InChIKey of 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?

The InChIKey is QTHUYLCJGZAMOH-MBLRWHJKSA-N. The full InChI is InChI=1S/C58H69F3N2O18/c1-26-14-12-17-36(31(6)78-55(73)56(9,10)23-41(66)62-24-34-15-13-16-35(20-34)58(59,60)61)47(68)28(3)46(67)29(4)50(79-33(8)64)27(2)39(80-42-22-40-52(32(7)77-42)75-25-74-40)18-19-76-57(11)53(71)45-43-38(65)21-37(63-54(26)72)49(70)44(43)48(69)30(5)51(45)81-57/h12-21,27-29,31-32,36,39-40,42,46-47,50,52,67-69H,22-25H2,1-11H3,(H,62,66)(H,63,72)/b17-12+,19-18+,26-14-/t27-,28+,29-,31?,32-,36-,39+,40+,42+,46-,47-,50-,52-,57+/m1/s1.

What are the key properties of 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?

1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate has a molecular weight of 1139.18 g/mol, XLogP of 6.54, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18S,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-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-18-yl]ethyl 2,2-dimethyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate is sourced from PubChem (CID 146321147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).