2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate

C38H58O12 — CID 162837632

About 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate

2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate (PubChem CID 162837632) has the molecular formula C38H58O12 and a molecular weight of 706.87 g/mol. Its IUPAC name is 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate.

Molecular Properties

• Compound Name: 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
• PubChem CID: 162837632
• Molecular Formula: C38H58O12
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.39
• IUPAC Name: 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
• SMILES: CC(=O)OC(C)(C)C1OC23OC1CC(C)C2C1(C)CCC24CC25CCC(OC(=O)OC2OCC(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O
• InChI: InChI=1S/C38H58O12/c1-18-15-21-28(33(5,6)48-19(2)39)50-38(49-21)27(18)34(7)13-14-37-17-36(37)12-11-24(46-31(44)47-29-26(42)25(41)20(40)16-45-29)32(3,4)22(36)9-10-23(37)35(34,8)30(38)43/h18,20-30,40-43H,9-17H2,1-8H3
• InChIKey: HGAWBZBMXARQEG-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 170.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate?

The IUPAC name of 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate (CID 162837632) is 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate.

What is the SMILES notation for 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate?

The canonical SMILES for 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate is CC(=O)OC(C)(C)C1OC23OC1CC(C)C2C1(C)CCC24CC25CCC(OC(=O)OC2OCC(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O.

What is the InChIKey of 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate?

The InChIKey is HGAWBZBMXARQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O12/c1-18-15-21-28(33(5,6)48-19(2)39)50-38(49-21)27(18)34(7)13-14-37-17-36(37)12-11-24(46-31(44)47-29-26(42)25(41)20(40)16-45-29)32(3,4)22(36)9-10-23(37)35(34,8)30(38)43/h18,20-30,40-43H,9-17H2,1-8H3.

What are the key properties of 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate?

2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate has a molecular weight of 706.87 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyloxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate is sourced from PubChem (CID 162837632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).