[(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate

C38H44O11 — CID 10009729

About [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate

[(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate (PubChem CID 10009729) has the molecular formula C38H44O11 and a molecular weight of 676.76 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate
• PubChem CID: 10009729
• Molecular Formula: C38H44O11
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.29
• IUPAC Name: [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate
• SMILES: C=C1C[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]1OC(C)=O
• InChI: InChI=1S/C38H44O11/c1-22-18-19-36(5,6)32(48-34(42)26-14-10-8-11-15-26)28(46-24(3)39)20-23(2)30(47-25(4)40)29-33(37(7,44)21-38(29,45)31(22)41)49-35(43)27-16-12-9-13-17-27/h8-19,22,28-30,32-33,44-45H,2,20-21H2,1,3-7H3/b19-18+/t22-,28-,29-,30+,32+,33+,37+,38+/m0/s1
• InChIKey: CEHAXCSEPSBEQB-SRKSDOSJSA-N
• XLogP: 4.55
• TPSA: 162.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate?

The IUPAC name of [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate (CID 10009729) is [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate.

What is the SMILES notation for [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate?

The canonical SMILES for [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate is C=C1C[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]1OC(C)=O.

What is the InChIKey of [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate?

The InChIKey is CEHAXCSEPSBEQB-SRKSDOSJSA-N. The full InChI is InChI=1S/C38H44O11/c1-22-18-19-36(5,6)32(48-34(42)26-14-10-8-11-15-26)28(46-24(3)39)20-23(2)30(47-25(4)40)29-33(37(7,44)21-38(29,45)31(22)41)49-35(43)27-16-12-9-13-17-27/h8-19,22,28-30,32-33,44-45H,2,20-21H2,1,3-7H3/b19-18+/t22-,28-,29-,30+,32+,33+,37+,38+/m0/s1.

What are the key properties of [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate?

[(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate has a molecular weight of 676.76 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate is sourced from PubChem (CID 10009729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).