[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

C37H46O13 — CID 163004863

About [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 163004863) has the molecular formula C37H46O13 and a molecular weight of 698.76 g/mol. Its IUPAC name is [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
• PubChem CID: 163004863
• Molecular Formula: C37H46O13
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.29
• IUPAC Name: [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-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@@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2[C@@H]1OC(C)=O
• InChI: InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)32(47-24(6)40)31(46-23(5)39)21(3)30(45-22(4)38)28-29(49-35(44)27-14-12-11-13-15-27)20(2)18-37(28,33(19)43)50-26(8)42/h11-17,19-20,28-32,34H,3,18H2,1-2,4-10H3/t19-,20-,28+,29-,30-,31-,32+,34+,37+/m1/s1
• InChIKey: WGRSFLGHEJKNBQ-NZIJHMRWSA-N
• XLogP: 4.25
• TPSA: 174.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?

The IUPAC name of [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 163004863) is [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

What is the SMILES notation for [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?

The canonical SMILES for [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-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@@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2[C@@H]1OC(C)=O.

What is the InChIKey of [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?

The InChIKey is WGRSFLGHEJKNBQ-NZIJHMRWSA-N. The full InChI is InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)32(47-24(6)40)31(46-23(5)39)21(3)30(45-22(4)38)28-29(49-35(44)27-14-12-11-13-15-27)20(2)18-37(28,33(19)43)50-26(8)42/h11-17,19-20,28-32,34H,3,18H2,1-2,4-10H3/t19-,20-,28+,29-,30-,31-,32+,34+,37+/m1/s1.

What are the key properties of [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?

[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 698.76 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 163004863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).