[(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate

C38H48O14 — CID 162828291

About [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate

[(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate (PubChem CID 162828291) has the molecular formula C38H48O14 and a molecular weight of 728.79 g/mol. Its IUPAC name is [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate
• PubChem CID: 162828291
• Molecular Formula: C38H48O14
• Molecular Weight: 728.79 g/mol
• Exact Mass: 728.30
• IUPAC Name: [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate
• SMILES: C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@](O)([C@H](C)C2=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
• InChI: InChI=1S/C38H48O14/c1-18-16-38(52-25(8)43)28(30(18)47-21(4)39)31(48-22(5)40)19(2)32(49-23(6)41)33(51-35(45)26-14-12-11-13-15-26)34(50-24(7)42)36(9,10)27-17-37(38,46)20(3)29(27)44/h11-15,18,20,27-28,30-34,46H,2,16-17H2,1,3-10H3/t18-,20+,27-,28+,30-,31-,32-,33+,34+,37-,38+/m0/s1
• InChIKey: MHKOHNZLNLBGQF-AVOVNHAFSA-N
• XLogP: 3.45
• TPSA: 195.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.79
LogP ≤ 5	3.45
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 [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate?

The IUPAC name of [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate (CID 162828291) is [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate.

What is the SMILES notation for [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate?

The canonical SMILES for [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate is C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@](O)([C@H](C)C2=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O.

What is the InChIKey of [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate?

The InChIKey is MHKOHNZLNLBGQF-AVOVNHAFSA-N. The full InChI is InChI=1S/C38H48O14/c1-18-16-38(52-25(8)43)28(30(18)47-21(4)39)31(48-22(5)40)19(2)32(49-23(6)41)33(51-35(45)26-14-12-11-13-15-26)34(50-24(7)42)36(9,10)27-17-37(38,46)20(3)29(27)44/h11-15,18,20,27-28,30-34,46H,2,16-17H2,1,3-10H3/t18-,20+,27-,28+,30-,31-,32-,33+,34+,37-,38+/m0/s1.

What are the key properties of [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate?

[(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate has a molecular weight of 728.79 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate is sourced from PubChem (CID 162828291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).