[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C32H40O10 — CID 157264569

About [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 157264569) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 157264569
• Molecular Formula: C32H40O10
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.26
• IUPAC Name: [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)OC1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)C3(O)CC(O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2C
• InChI: InChI=1S/C32H40O10/c1-16-13-22-31(15-39-22,42-19(4)34)25-27(41-28(37)20-11-9-8-10-12-20)32(38)14-21(35)17(2)23(29(32,5)6)24(40-18(3)33)26(36)30(16,25)7/h8-12,16,21-22,24-25,27,35,38H,13-15H2,1-7H3/t16-,21?,22?,24?,25?,27?,30+,31-,32?/m0/s1
• InChIKey: JGAGCWNUIRQFEH-XFWXWYAYSA-N
• XLogP: 2.93
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 157264569) is [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)OC1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)C3(O)CC(O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2C.

What is the InChIKey of [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is JGAGCWNUIRQFEH-XFWXWYAYSA-N. The full InChI is InChI=1S/C32H40O10/c1-16-13-22-31(15-39-22,42-19(4)34)25-27(41-28(37)20-11-9-8-10-12-20)32(38)14-21(35)17(2)23(29(32,5)6)24(40-18(3)33)26(36)30(16,25)7/h8-12,16,21-22,24-25,27,35,38H,13-15H2,1-7H3/t16-,21?,22?,24?,25?,27?,30+,31-,32?/m0/s1.

What are the key properties of [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 584.66 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 157264569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).