[(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate

C29H38O9 — CID 46853933

About [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate

[(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate (PubChem CID 46853933) has the molecular formula C29H38O9 and a molecular weight of 530.61 g/mol. Its IUPAC name is [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
• PubChem CID: 46853933
• Molecular Formula: C29H38O9
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.25
• IUPAC Name: [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1C(COC(C)=O)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2[C@]1(C)COC(C)=O
• InChI: InChI=1S/C29H38O9/c1-8-14(2)26(34)38-25-19(12-36-17(5)30)10-20-22-21(27(22,7)13-37-18(6)31)9-16(4)28(24(20)33)11-15(3)23(32)29(25,28)35/h8,10-11,16,20-23,25,32,35H,9,12-13H2,1-7H3/b14-8-/t16-,20+,21-,22+,23+,25-,27-,28+,29-/m1/s1
• InChIKey: DRRHKDJNQCVODR-HAEFMWOBSA-N
• XLogP: 2.45
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate (CID 46853933) is [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C(COC(C)=O)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2[C@]1(C)COC(C)=O.

What is the InChIKey of [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate?

The InChIKey is DRRHKDJNQCVODR-HAEFMWOBSA-N. The full InChI is InChI=1S/C29H38O9/c1-8-14(2)26(34)38-25-19(12-36-17(5)30)10-20-22-21(27(22,7)13-37-18(6)31)9-16(4)28(24(20)33)11-15(3)23(32)29(25,28)35/h8,10-11,16,20-23,25,32,35H,9,12-13H2,1-7H3/b14-8-/t16-,20+,21-,22+,23+,25-,27-,28+,29-/m1/s1.

What are the key properties of [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate?

[(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate has a molecular weight of 530.61 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 46853933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).