[(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate

C40H54O16 — CID 177498798

About [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate

[(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate (PubChem CID 177498798) has the molecular formula C40H54O16 and a molecular weight of 790.86 g/mol. Its IUPAC name is [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate
• PubChem CID: 177498798
• Molecular Formula: C40H54O16
• Molecular Weight: 790.86 g/mol
• Exact Mass: 790.34
• IUPAC Name: [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate
• SMILES: COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@]2(O)[C@H]3OC(=O)[C@H]4[C@@H]5[C@@](C)([C@@H](OC(C)=O)C[C@@]67OC(C)(O[C@]536)O[C@@]2(C)[C@@]17C)[C@@H](OC(=O)C(C)C)C41C=CO[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C40H54O16/c1-17(2)25(43)51-29-33(8)21(50-19(5)41)16-38-34(9)20(15-22(42)48-12)32(6,7)28(46)39(47)30-40(38,56-36(11,55-38)54-35(34,39)10)24(33)23(27(45)52-30)37(29)13-14-49-31(37)53-26(44)18(3)4/h13-14,17-18,20-21,23-24,28-31,46-47H,15-16H2,1-12H3/t20-,21+,23-,24-,28+,29-,30-,31+,33-,34-,35+,36?,37?,38+,39+,40-/m1/s1
• InChIKey: IJICWTPEAIAHKC-UYLKAVCNSA-N
• XLogP: 2.44
• TPSA: 208.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.86
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate?

The IUPAC name of [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate (CID 177498798) is [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate.

What is the SMILES notation for [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate?

The canonical SMILES for [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate is COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@]2(O)[C@H]3OC(=O)[C@H]4[C@@H]5[C@@](C)([C@@H](OC(C)=O)C[C@@]67OC(C)(O[C@]536)O[C@@]2(C)[C@@]17C)[C@@H](OC(=O)C(C)C)C41C=CO[C@H]1OC(=O)C(C)C.

What is the InChIKey of [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate?

The InChIKey is IJICWTPEAIAHKC-UYLKAVCNSA-N. The full InChI is InChI=1S/C40H54O16/c1-17(2)25(43)51-29-33(8)21(50-19(5)41)16-38-34(9)20(15-22(42)48-12)32(6,7)28(46)39(47)30-40(38,56-36(11,55-38)54-35(34,39)10)24(33)23(27(45)52-30)37(29)13-14-49-31(37)53-26(44)18(3)4/h13-14,17-18,20-21,23-24,28-31,46-47H,15-16H2,1-12H3/t20-,21+,23-,24-,28+,29-,30-,31+,33-,34-,35+,36?,37?,38+,39+,40-/m1/s1.

What are the key properties of [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate?

[(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate has a molecular weight of 790.86 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,2S,3'S,4'S,5'R,7'S,10'R,11'R,15'S,16'S,17'S,19'R,20'R,22'R)-3'-acetyloxy-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',15',18',18',20'-hexamethyl-2-(2-methylpropanoyloxy)-8'-oxospiro[2H-furan-3,6'-9,12,14,21-tetraoxaheptacyclo[11.7.1.14,7.01,11.010,16.015,20.011,22]docosane]-5'-yl] 2-methylpropanoate is sourced from PubChem (CID 177498798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).