[(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] benzoate

C35H42O9 — CID 10507888

IUPAC[(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] benzoate
SMILESCC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)C3C(OC[C@@]31C)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H42O9/c1-18-22(21-11-12-40-16-21)13-23-28(18)35(5)24(14-27(38)43-23)34(4)25(37)15-26(42-19(2)36)33(3)17-41-29(30(33)34)31(35)44-32(39)20-9-7-6-8-10-20/h6-12,16,22-27,29-31,37-38H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,27-,29?,30?,31-,33-,34+,35-/m1/s1
InChIKeyYVLWZIULQNWYGW-HKIFTSIISA-N
MW606.71 g/mol
LogP4.78
Rot. Bonds4

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] benzoate

[(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] benzoate (PubChem CID 10507888) has the molecular formula C35H42O9 and a molecular weight of 606.71 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] benzoate.

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] benzoate
PubChem CID10507888
Molecular FormulaC35H42O9
Molecular Weight606.71 g/mol
Exact Mass606.28
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] benzoate
SMILESCC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)C3C(OC[C@@]31C)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H42O9/c1-18-22(21-11-12-40-16-21)13-23-28(18)35(5)24(14-27(38)43-23)34(4)25(37)15-26(42-19(2)36)33(3)17-41-29(30(33)34)31(35)44-32(39)20-9-7-6-8-10-20/h6-12,16,22-27,29-31,37-38H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,27-,29?,30?,31-,33-,34+,35-/m1/s1
InChIKeyYVLWZIULQNWYGW-HKIFTSIISA-N
XLogP4.78
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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] benzoate with MolForge

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Related Compounds

[(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
[17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] benzoate
CID 72960013
[(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
[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate
CID 23257139
[17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 3-phenylprop-2-enoate
CID 163018334
[(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate
CID 162986124
[12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
CID 163069508
[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
CID 101366557
[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-4-ethoxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
CID 56950633
[(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate
CID 50987564
[14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate
CID 14164407
[(1R,2S,4R,6R,9R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
CID 162911150

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] benzoate?
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] benzoate (CID 10507888) 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] benzoate.
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] benzoate?
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] benzoate is CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)C3C(OC[C@@]31C)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H](O)C[C@@H]12.
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] benzoate?
The InChIKey is YVLWZIULQNWYGW-HKIFTSIISA-N. The full InChI is InChI=1S/C35H42O9/c1-18-22(21-11-12-40-16-21)13-23-28(18)35(5)24(14-27(38)43-23)34(4)25(37)15-26(42-19(2)36)33(3)17-41-29(30(33)34)31(35)44-32(39)20-9-7-6-8-10-20/h6-12,16,22-27,29-31,37-38H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,27-,29?,30?,31-,33-,34+,35-/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] benzoate?
[(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] benzoate has a molecular weight of 606.71 g/mol, XLogP of 4.78, 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] benzoate is sourced from PubChem (CID 10507888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).