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

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

[(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate (PubChem CID 162904095) has the molecular formula C33H42O9 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-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	[(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
PubChem CID	162904095
Molecular Formula	C33H42O9
Molecular Weight	582.69 g/mol
Exact Mass	582.28
IUPAC Name	[(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-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]1[C@H]2OC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](O)[C@](C)([C@H]23)[C@@H]2CC(=O)O[C@@H]3C[C@H](c4ccoc4)C(C)=C3[C@]21C
InChI	InChI=1S/C33H42O9/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/h8-10,14,20-24,27-29,35H,11-13,15H2,1-7H3/t20-,21+,22-,23+,24-,27-,28+,29-,31-,32+,33-/m0/s1
InChIKey	LHFRBMWFNLUYCY-QCMXSBQQSA-N
XLogP	4.64
TPSA	121.50 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-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 [(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate (CID 162904095) is [(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-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 [(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-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 [(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-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]1[C@H]2OC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](O)[C@](C)([C@H]23)[C@@H]2CC(=O)O[C@@H]3C[C@H](c4ccoc4)C(C)=C3[C@]21C.

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

The InChIKey is LHFRBMWFNLUYCY-QCMXSBQQSA-N. The full InChI is InChI=1S/C33H42O9/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/h8-10,14,20-24,27-29,35H,11-13,15H2,1-7H3/t20-,21+,22-,23+,24-,27-,28+,29-,31-,32+,33-/m0/s1.

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

[(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-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 582.69 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-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 162904095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).