[(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate

C31H36O11 — CID 21458065

About [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate (PubChem CID 21458065) has the molecular formula C31H36O11 and a molecular weight of 584.62 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
• PubChem CID: 21458065
• Molecular Formula: C31H36O11
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.23
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C[C@@]23C(=C1C)[C@](O)(C(=O)OC2(C)C)[C@@]1(C)C(C3OC(=O)c2ccccc2)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]1O
• InChI: InChI=1S/C31H36O11/c1-15-19(39-16(2)32)13-29-22(15)31(37,26(36)42-27(29,4)5)28(6)20(34)12-21-30(14-38-21,41-17(3)33)23(28)24(29)40-25(35)18-10-8-7-9-11-18/h7-11,19-21,23-24,34,37H,12-14H2,1-6H3/t19-,20-,21+,23?,24?,28+,29-,30-,31-/m0/s1
• InChIKey: KIAGJENBRDLBMJ-ADDNXGBKSA-N
• XLogP: 2.02
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate (CID 21458065) is [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate is CC(=O)O[C@H]1C[C@@]23C(=C1C)[C@](O)(C(=O)OC2(C)C)[C@@]1(C)C(C3OC(=O)c2ccccc2)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]1O.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate?

The InChIKey is KIAGJENBRDLBMJ-ADDNXGBKSA-N. The full InChI is InChI=1S/C31H36O11/c1-15-19(39-16(2)32)13-29-22(15)31(37,26(36)42-27(29,4)5)28(6)20(34)12-21-30(14-38-21,41-17(3)33)23(28)24(29)40-25(35)18-10-8-7-9-11-18/h7-11,19-21,23-24,34,37H,12-14H2,1-6H3/t19-,20-,21+,23?,24?,28+,29-,30-,31-/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate has a molecular weight of 584.62 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate is sourced from PubChem (CID 21458065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).