4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

C50H63NO19 — CID 163084389

About 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 163084389) has the molecular formula C50H63NO19 and a molecular weight of 982.04 g/mol. Its IUPAC name is 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
• PubChem CID: 163084389
• Molecular Formula: C50H63NO19
• Molecular Weight: 982.04 g/mol
• Exact Mass: 981.40
• IUPAC Name: 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
• SMILES: CC(=O)OC1C(C)C(OC2CC3OCOC3C(C)O2)C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CC4=O)NC(=O)C(C)=CC=CC(C(C)OC(=O)C(C)(C)CC(=O)O)C(O)C(C)C(O)C1C
• InChI: InChI=1S/C50H63NO19/c1-21-13-12-14-29(26(6)67-48(62)49(9,10)19-34(54)55)40(57)23(3)39(56)24(4)43(68-28(8)52)22(2)32(69-35-18-33-45(27(7)66-35)64-20-63-33)15-16-65-50(11)46(60)38-37-36(41(58)25(5)44(38)70-50)31(53)17-30(42(37)59)51-47(21)61/h12-17,22-24,26-27,29,32-33,35,39-40,43,45,56-58H,18-20H2,1-11H3,(H,51,61)(H,54,55)
• InChIKey: COLKRKCXIWJIDK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 286.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.04
LogP ≤ 5	4.29
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 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (CID 163084389) is 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid is CC(=O)OC1C(C)C(OC2CC3OCOC3C(C)O2)C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CC4=O)NC(=O)C(C)=CC=CC(C(C)OC(=O)C(C)(C)CC(=O)O)C(O)C(C)C(O)C1C.

What is the InChIKey of 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The InChIKey is COLKRKCXIWJIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63NO19/c1-21-13-12-14-29(26(6)67-48(62)49(9,10)19-34(54)55)40(57)23(3)39(56)24(4)43(68-28(8)52)22(2)32(69-35-18-33-45(27(7)66-35)64-20-63-33)15-16-65-50(11)46(60)38-37-36(41(58)25(5)44(38)70-50)31(53)17-30(42(37)59)51-47(21)61/h12-17,22-24,26-27,29,32-33,35,39-40,43,45,56-58H,18-20H2,1-11H3,(H,51,61)(H,54,55).

What are the key properties of 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 982.04 g/mol, XLogP of 4.29, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[9-acetyloxy-11,13,25-trihydroxy-3,8,10,12,18,26-hexamethyl-7-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,19,23,29-tetraoxo-4,30-dioxa-20-azatetracyclo[19.6.2.13,27.024,28]triaconta-1(27),5,15,17,21,24(28),25-heptaen-14-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 163084389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).