[(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate

C39H50O14 — CID 163087291

About [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate

[(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate (PubChem CID 163087291) has the molecular formula C39H50O14 and a molecular weight of 742.82 g/mol. Its IUPAC name is [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
• PubChem CID: 163087291
• Molecular Formula: C39H50O14
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.32
• IUPAC Name: [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
• SMILES: C=C1C(OC(=O)c2ccccc2)[C@H]2C(OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(O)C(=O)[C@@H](C)C=CC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C39H50O14/c1-20(2)35(45)52-30-22(4)29(51-36(46)27-15-13-12-14-16-27)28-33(49-24(6)41)38(11,53-26(8)43)19-39(28,47)32(44)21(3)17-18-37(9,10)34(50-25(7)42)31(30)48-23(5)40/h12-18,20-21,28-31,33-34,47H,4,19H2,1-3,5-11H3/t21-,28-,29?,30-,31+,33?,34+,38+,39+/m0/s1
• InChIKey: WEBKPHPDRNQBSC-VCPQTYRUSA-N
• XLogP: 4.01
• TPSA: 195.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?

The IUPAC name of [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate (CID 163087291) is [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate.

What is the SMILES notation for [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?

The canonical SMILES for [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate is C=C1C(OC(=O)c2ccccc2)[C@H]2C(OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(O)C(=O)[C@@H](C)C=CC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?

The InChIKey is WEBKPHPDRNQBSC-VCPQTYRUSA-N. The full InChI is InChI=1S/C39H50O14/c1-20(2)35(45)52-30-22(4)29(51-36(46)27-15-13-12-14-16-27)28-33(49-24(6)41)38(11,53-26(8)43)19-39(28,47)32(44)21(3)17-18-37(9,10)34(50-25(7)42)31(30)48-23(5)40/h12-18,20-21,28-31,33-34,47H,4,19H2,1-3,5-11H3/t21-,28-,29?,30-,31+,33?,34+,38+,39+/m0/s1.

What are the key properties of [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?

[(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate has a molecular weight of 742.82 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate is sourced from PubChem (CID 163087291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).