4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

C50H63NO19 — CID 139588980

About 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 139588980) has the molecular formula C50H63NO19 and a molecular weight of 982.04 g/mol. Its IUPAC name is 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
• PubChem CID: 139588980
• Molecular Formula: C50H63NO19
• Molecular Weight: 982.04 g/mol
• Exact Mass: 981.40
• IUPAC Name: 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
• SMILES: CC(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]([C@@H](C)OC(=O)C(C)(C)CC(=O)O)/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/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)38-36-31(53)17-30(51-47(21)61)42(59)37(36)41(58)25(5)44(38)70-50/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)/b14-12+,16-15+,21-13+/t22-,23-,24+,26-,27+,29-,32+,33+,35-,39+,40-,43+,45-,50-/m1/s1
• InChIKey: KRBOMQKIXLJMRA-DIXSRAFLSA-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-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (CID 139588980) is 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid is CC(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]([C@@H](C)OC(=O)C(C)(C)CC(=O)O)/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 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The InChIKey is KRBOMQKIXLJMRA-DIXSRAFLSA-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)38-36-31(53)17-30(51-47(21)61)42(59)37(36)41(58)25(5)44(38)70-50/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)/b14-12+,16-15+,21-13+/t22-,23-,24+,26-,27+,29-,32+,33+,35-,39+,40-,43+,45-,50-/m1/s1.

What are the key properties of 4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]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-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,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]ethoxy]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 139588980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).