(4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate

C52H74O15 — CID 123399566

About (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate

(4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate (PubChem CID 123399566) has the molecular formula C52H74O15 and a molecular weight of 939.15 g/mol. Its IUPAC name is (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate
• PubChem CID: 123399566
• Molecular Formula: C52H74O15
• Molecular Weight: 939.15 g/mol
• Exact Mass: 938.50
• IUPAC Name: (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate
• SMILES: CCCCC=CCC=CCCCCCCCCC1OCC(COC(=O)OC(Cc2ccccc2)C(=O)OC2CC3(O)C(C)C(C(=O)C(=O)C4(C)C(O)CC5OCC5(OC(C)=O)C4C3O)C2C)O1
• InChI: InChI=1S/C52H74O15/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-42-61-30-37(64-42)31-62-49(59)66-38(27-36-24-21-20-22-25-36)48(58)65-39-29-51(60)34(3)43(33(39)2)44(55)46(56)50(5)40(54)28-41-52(32-63-41,67-35(4)53)45(50)47(51)57/h9-10,12-13,20-22,24-25,33-34,37-43,45,47,54,57,60H,6-8,11,14-19,23,26-32H2,1-5H3
• InChIKey: IGUZWQOIJNIWEM-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 210.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.15
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate?

The IUPAC name of (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate (CID 123399566) is (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate.

What is the SMILES notation for (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate?

The canonical SMILES for (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate is CCCCC=CCC=CCCCCCCCCC1OCC(COC(=O)OC(Cc2ccccc2)C(=O)OC2CC3(O)C(C)C(C(=O)C(=O)C4(C)C(O)CC5OCC5(OC(C)=O)C4C3O)C2C)O1.

What is the InChIKey of (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate?

The InChIKey is IGUZWQOIJNIWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74O15/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-42-61-30-37(64-42)31-62-49(59)66-38(27-36-24-21-20-22-25-36)48(58)65-39-29-51(60)34(3)43(33(39)2)44(55)46(56)50(5)40(54)28-41-52(32-63-41,67-35(4)53)45(50)47(51)57/h9-10,12-13,20-22,24-25,33-34,37-43,45,47,54,57,60H,6-8,11,14-19,23,26-32H2,1-5H3.

What are the key properties of (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate?

(4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate has a molecular weight of 939.15 g/mol, XLogP of 6.84, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-acetyloxy-1,2,9-trihydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl) 2-[(2-heptadeca-9,12-dienyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3-phenylpropanoate is sourced from PubChem (CID 123399566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).