[(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate

C27H30O9 — CID 162864634

IUPAC[(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate
SMILESC=C1[C@H]2[C@H](O[C@@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC=O)[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132
InChIInChI=1S/C27H30O9/c1-13-21-22(34-17-9-20(30)36-24(2)11-32-19(29)8-16(24)25(17,21)3)23(33-12-28)26(4)15(14-5-6-31-10-14)7-18-27(13,26)35-18/h5-6,10,12,15-18,21-23H,1,7-9,11H2,2-4H3/t15-,16+,17-,18-,21+,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyTURHVLPKQIWXPP-WXZRIWNCSA-N
MW498.53 g/mol
LogP2.68
Rot. Bonds3

About [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate

[(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate (PubChem CID 162864634) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate.

Molecular Properties

Compound Name[(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate
PubChem CID162864634
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name[(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate
SMILESC=C1[C@H]2[C@H](O[C@@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC=O)[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132
InChIInChI=1S/C27H30O9/c1-13-21-22(34-17-9-20(30)36-24(2)11-32-19(29)8-16(24)25(17,21)3)23(33-12-28)26(4)15(14-5-6-31-10-14)7-18-27(13,26)35-18/h5-6,10,12,15-18,21-23H,1,7-9,11H2,2-4H3/t15-,16+,17-,18-,21+,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyTURHVLPKQIWXPP-WXZRIWNCSA-N
XLogP2.68
TPSA113.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate with MolForge

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Related Compounds

[(1R,2R,4S,5R,7S,8R,9R,10R,12S,16S,21R)-5-acetyloxy-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-14,19-dioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 163060142
[(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate
CID 162937555
[(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 163033398
[(1S,3S,7S,12R,13R,14R,15R,16R,17R,18S)-18-(furan-3-yl)-15-hydroxy-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 3-methylbutanoate
CID 100938101
[(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 162919194
[15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate
CID 162938408
[(1aR,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R)-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 162993854
methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
CID 6326189
1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid
CID 163100287
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 162983400
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4S)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 162983399
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
CID 24770858

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate?
The IUPAC name of [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate (CID 162864634) is [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate.
What is the SMILES notation for [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate?
The canonical SMILES for [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate is C=C1[C@H]2[C@H](O[C@@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC=O)[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132.
What is the InChIKey of [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate?
The InChIKey is TURHVLPKQIWXPP-WXZRIWNCSA-N. The full InChI is InChI=1S/C27H30O9/c1-13-21-22(34-17-9-20(30)36-24(2)11-32-19(29)8-16(24)25(17,21)3)23(33-12-28)26(4)15(14-5-6-31-10-14)7-18-27(13,26)35-18/h5-6,10,12,15-18,21-23H,1,7-9,11H2,2-4H3/t15-,16+,17-,18-,21+,22+,23+,24-,25-,26-,27-/m1/s1.
What are the key properties of [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate?
[(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate has a molecular weight of 498.53 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate is sourced from PubChem (CID 162864634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).