[(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate

C46H68O12 — CID 24810011

About [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate

[(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 24810011) has the molecular formula C46H68O12 and a molecular weight of 813.04 g/mol. Its IUPAC name is [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 24810011
• Molecular Formula: C46H68O12
• Molecular Weight: 813.04 g/mol
• Exact Mass: 812.47
• IUPAC Name: [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CCC(C)[C@H]1OC2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)[C@@H](OC(=O)C(C)(C)C)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C46H68O12/c1-12-25(2)39-28(5)18-19-45(58-39)23-33-21-32(57-45)17-16-27(4)38(55-36-22-35(51-11)40(30(7)53-36)56-43(49)44(8,9)10)26(3)14-13-15-31-24-52-41-37(47)29(6)20-34(42(48)54-33)46(31,41)50/h13-16,18-20,25-26,28,30,32-41,47,50H,12,17,21-24H2,1-11H3/b14-13+,27-16+,31-15+/t25?,26-,28-,30-,32+,33-,34?,35-,36?,37+,38-,39+,40-,41+,45?,46+/m0/s1
• InChIKey: IEIHKKZQGLSNMJ-IUYBJKQVSA-N
• XLogP: 6.44
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.04
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate (CID 24810011) is [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate is CCC(C)[C@H]1OC2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)[C@@H](OC(=O)C(C)(C)C)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2.

What is the InChIKey of [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is IEIHKKZQGLSNMJ-IUYBJKQVSA-N. The full InChI is InChI=1S/C46H68O12/c1-12-25(2)39-28(5)18-19-45(58-39)23-33-21-32(57-45)17-16-27(4)38(55-36-22-35(51-11)40(30(7)53-36)56-43(49)44(8,9)10)26(3)14-13-15-31-24-52-41-37(47)29(6)20-34(42(48)54-33)46(31,41)50/h13-16,18-20,25-26,28,30,32-41,47,50H,12,17,21-24H2,1-11H3/b14-13+,27-16+,31-15+/t25?,26-,28-,30-,32+,33-,34?,35-,36?,37+,38-,39+,40-,41+,45?,46+/m0/s1.

What are the key properties of [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?

[(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 813.04 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S)-6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 24810011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).