4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

C52H65NO20 — CID 146321156

About 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 146321156) has the molecular formula C52H65NO20 and a molecular weight of 1024.08 g/mol. Its IUPAC name is 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
• PubChem CID: 146321156
• Molecular Formula: C52H65NO20
• Molecular Weight: 1024.08 g/mol
• Exact Mass: 1023.41
• IUPAC Name: 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-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[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)NC2=CC3(OCC(=O)O3)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/C52H65NO20/c1-23-13-12-14-31(28(6)69-49(63)50(9,10)20-35(55)56)17-24(2)41(58)26(4)44(70-30(8)54)25(3)33(71-37-18-34-46(29(7)68-37)65-22-64-34)15-16-66-51(11)47(61)39-40-38(42(59)27(5)45(39)73-51)43(60)32(53-48(23)62)19-52(40)67-21-36(57)72-52/h12-16,19,24-26,28-29,31,33-34,37,41,44,46,58-59H,17-18,20-22H2,1-11H3,(H,53,62)(H,55,56)/b14-12+,16-15+,23-13-/t24-,25-,26-,28?,29-,31+,33+,34+,37+,41-,44-,46-,51+,52?/m1/s1
• InChIKey: UUMFDJRDEGGICN-NHBLJGKYSA-N
• XLogP: 4.86
• TPSA: 284.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.08
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (CID 146321156) is 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-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[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)NC2=CC3(OCC(=O)O3)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-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The InChIKey is UUMFDJRDEGGICN-NHBLJGKYSA-N. The full InChI is InChI=1S/C52H65NO20/c1-23-13-12-14-31(28(6)69-49(63)50(9,10)20-35(55)56)17-24(2)41(58)26(4)44(70-30(8)54)25(3)33(71-37-18-34-46(29(7)68-37)65-22-64-34)15-16-66-51(11)47(61)39-40-38(42(59)27(5)45(39)73-51)43(60)32(53-48(23)62)19-52(40)67-21-36(57)72-52/h12-16,19,24-26,28-29,31,33-34,37,41,44,46,58-59H,17-18,20-22H2,1-11H3,(H,53,62)(H,55,56)/b14-12+,16-15+,23-13-/t24-,25-,26-,28?,29-,31+,33+,34+,37+,41-,44-,46-,51+,52?/m1/s1.

What are the key properties of 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 1024.08 g/mol, XLogP of 4.86, 8 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,18'R,19'E,21'Z)-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'-dihydroxy-3',7',12',14',16',22'-hexamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-18'-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 146321156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).