[6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate

C45H66O12 — CID 90732189

About [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate

[6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate (PubChem CID 90732189) has the molecular formula C45H66O12 and a molecular weight of 799.01 g/mol. Its IUPAC name is [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate.

Molecular Properties

• Compound Name: [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate
• PubChem CID: 90732189
• Molecular Formula: C45H66O12
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.46
• IUPAC Name: [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate
• SMILES: CC[C@H](C)[C@H]1OC2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](OC3CC(OC)C(OC(=O)C(C)C)C(C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C45H66O12/c1-11-25(4)39-28(7)17-18-44(57-39)22-33-20-32(56-44)16-15-27(6)38(54-36-21-35(50-10)40(30(9)52-36)55-42(47)24(2)3)26(5)13-12-14-31-23-51-41-37(46)29(8)19-34(43(48)53-33)45(31,41)49/h12-15,17-19,24-26,28,30,32-41,46,49H,11,16,20-23H2,1-10H3/t25-,26-,28-,30?,32+,33-,34?,35?,36?,37+,38-,39+,40?,41+,44?,45+/m0/s1
• InChIKey: OABJKDIPHWYGJP-RQFWGIOXSA-N
• XLogP: 6.05
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	6.05
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 [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate?

The IUPAC name of [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate (CID 90732189) is [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate.

What is the SMILES notation for [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate?

The canonical SMILES for [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate is CC[C@H](C)[C@H]1OC2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](OC3CC(OC)C(OC(=O)C(C)C)C(C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2.

What is the InChIKey of [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate?

The InChIKey is OABJKDIPHWYGJP-RQFWGIOXSA-N. The full InChI is InChI=1S/C45H66O12/c1-11-25(4)39-28(7)17-18-44(57-39)22-33-20-32(56-44)16-15-27(6)38(54-36-21-35(50-10)40(30(9)52-36)55-42(47)24(2)3)26(5)13-12-14-31-23-51-41-37(46)29(8)19-34(43(48)53-33)45(31,41)49/h12-15,17-19,24-26,28,30,32-41,46,49H,11,16,20-23H2,1-10H3/t25-,26-,28-,30?,32+,33-,34?,35?,36?,37+,38-,39+,40?,41+,44?,45+/m0/s1.

What are the key properties of [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate?

[6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate has a molecular weight of 799.01 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-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-methylpropanoate is sourced from PubChem (CID 90732189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).