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

C39H48O15 — CID 102017567

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

[(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate (PubChem CID 102017567) has the molecular formula C39H48O15 and a molecular weight of 756.80 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate
• PubChem CID: 102017567
• Molecular Formula: C39H48O15
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.30
• IUPAC Name: [(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate
• SMILES: C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
• InChI: InChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(51-25(6)43)38(11,19-39(29,33(20)46)53-27(8)45)54-36(47)28-15-13-12-14-16-28/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3/b18-17-/t20-,29-,30-,31-,32+,34+,35+,38+,39+/m0/s1
• InChIKey: FNACLYUOYPRWGC-FUCCNBDESA-N
• XLogP: 3.94
• TPSA: 201.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.80
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate?

The IUPAC name of [(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate (CID 102017567) is [(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate.

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

The canonical SMILES for [(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate is C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O.

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

The InChIKey is FNACLYUOYPRWGC-FUCCNBDESA-N. The full InChI is InChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(51-25(6)43)38(11,19-39(29,33(20)46)53-27(8)45)54-36(47)28-15-13-12-14-16-28/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3/b18-17-/t20-,29-,30-,31-,32+,34+,35+,38+,39+/m0/s1.

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

[(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate has a molecular weight of 756.80 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate is sourced from PubChem (CID 102017567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).