[(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate

C32H44O12 — CID 162926750

About [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate

[(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate (PubChem CID 162926750) has the molecular formula C32H44O12 and a molecular weight of 620.69 g/mol. Its IUPAC name is [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate
• PubChem CID: 162926750
• Molecular Formula: C32H44O12
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.28
• IUPAC Name: [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate
• SMILES: C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)C(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H44O12/c1-15(2)30(39)43-27-26(42-21(8)35)18(5)25(41-20(7)34)23-24(40-19(6)33)17(4)14-32(23,44-22(9)36)28(37)16(3)12-13-31(10,11)29(27)38/h12-13,15-17,23-27H,5,14H2,1-4,6-11H3/b13-12+/t16-,17-,23+,24-,25-,26-,27-,32+/m0/s1
• InChIKey: NOFXXAHHOJWYAL-OZTFPJFZSA-N
• XLogP: 3.23
• TPSA: 165.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate?

The IUPAC name of [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate (CID 162926750) is [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate.

What is the SMILES notation for [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate?

The canonical SMILES for [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate is C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)C(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate?

The InChIKey is NOFXXAHHOJWYAL-OZTFPJFZSA-N. The full InChI is InChI=1S/C32H44O12/c1-15(2)30(39)43-27-26(42-21(8)35)18(5)25(41-20(7)34)23-24(40-19(6)33)17(4)14-32(23,44-22(9)36)28(37)16(3)12-13-31(10,11)29(27)38/h12-13,15-17,23-27H,5,14H2,1-4,6-11H3/b13-12+/t16-,17-,23+,24-,25-,26-,27-,32+/m0/s1.

What are the key properties of [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate?

[(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate has a molecular weight of 620.69 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 2-methylpropanoate is sourced from PubChem (CID 162926750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).