[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate

C33H44O9 — CID 171319582

About [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate

[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate (PubChem CID 171319582) has the molecular formula C33H44O9 and a molecular weight of 584.71 g/mol. Its IUPAC name is [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
• PubChem CID: 171319582
• Molecular Formula: C33H44O9
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.30
• IUPAC Name: [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)O[C@@H]1C2OC[C@@]3(C)C2[C@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@H]2C[C@H](O)O[C@H]3C[C@@H](c4ccoc4)C(C)=C3[C@]12C
• InChI: InChI=1S/C33H44O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/t20-,21+,22-,23+,24-,25-,27?,28?,29-,31-,32+,33-/m1/s1
• InChIKey: YOBMBNWOJMLHDF-YZERWAJOSA-N
• XLogP: 4.43
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate?

The IUPAC name of [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate (CID 171319582) is [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate?

The canonical SMILES for [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H]1C2OC[C@@]3(C)C2[C@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@H]2C[C@H](O)O[C@H]3C[C@@H](c4ccoc4)C(C)=C3[C@]12C.

What is the InChIKey of [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate?

The InChIKey is YOBMBNWOJMLHDF-YZERWAJOSA-N. The full InChI is InChI=1S/C33H44O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/t20-,21+,22-,23+,24-,25-,27?,28?,29-,31-,32+,33-/m1/s1.

What are the key properties of [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate?

[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate has a molecular weight of 584.71 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 171319582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).