[(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

C29H38O11 — CID 56968586

About [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

[(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 56968586) has the molecular formula C29H38O11 and a molecular weight of 562.61 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
• PubChem CID: 56968586
• Molecular Formula: C29H38O11
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.24
• IUPAC Name: [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
• SMILES: CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]2[C@]1(O)CO)C3(C)C
• InChI: InChI=1S/C29H38O11/c1-14-17(32)12-29(38)24(40-25(36)16-9-7-6-8-10-16)22-27(5,23(35)21(34)20(14)26(29,3)4)18(33)11-19(39-15(2)31)28(22,37)13-30/h6-10,17-19,21-22,24,30,32-34,37-38H,11-13H2,1-5H3/t17-,18-,19-,21+,22-,24-,27+,28-,29+/m0/s1
• InChIKey: ZTIGMYXBKDJGFW-AVRXCUEASA-N
• XLogP: 0.04
• TPSA: 191.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 56968586) is [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]2[C@]1(O)CO)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

The InChIKey is ZTIGMYXBKDJGFW-AVRXCUEASA-N. The full InChI is InChI=1S/C29H38O11/c1-14-17(32)12-29(38)24(40-25(36)16-9-7-6-8-10-16)22-27(5,23(35)21(34)20(14)26(29,3)4)18(33)11-19(39-15(2)31)28(22,37)13-30/h6-10,17-19,21-22,24,30,32-34,37-38H,11-13H2,1-5H3/t17-,18-,19-,21+,22-,24-,27+,28-,29+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

[(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 562.61 g/mol, XLogP of 0.04, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 56968586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).