methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate

C27H34O10 — CID 162855889

IUPACmethyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@@H](C5=CC(=O)O[C@H]5O)OC(=O)[C@H]5O[C@]543)[C@@]12C
InChIInChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,19-21,31H,7-8,10-11H2,1-6H3/t13-,14+,16-,19+,20+,21+,24-,25+,26-,27+/m0/s1
InChIKeySAOLXGKDXTUSRH-HXAWZIOXSA-N
MW518.56 g/mol
LogP1.61
Rot. Bonds3

About methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate

methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate (PubChem CID 162855889) has the molecular formula C27H34O10 and a molecular weight of 518.56 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
PubChem CID162855889
Molecular FormulaC27H34O10
Molecular Weight518.56 g/mol
Exact Mass518.22
IUPAC Namemethyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@@H](C5=CC(=O)O[C@H]5O)OC(=O)[C@H]5O[C@]543)[C@@]12C
InChIInChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,19-21,31H,7-8,10-11H2,1-6H3/t13-,14+,16-,19+,20+,21+,24-,25+,26-,27+/m0/s1
InChIKeySAOLXGKDXTUSRH-HXAWZIOXSA-N
XLogP1.61
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
CID 163069216
acetyl 2-[(1R,2R,4S,7R,8S,11R,12R,13S,16R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
CID 162467882
(1R,2R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 154790943
[10-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162818936
13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 73236888
(1R,2R,4S,7S,8S,11S,12R,13S,18S)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 162987736
[7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162979757
[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162979759
[(1R,2R,4R,7S,8S,11R,12S,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 125459989
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 132849450
(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 163084926
[4-[(1R,2R,4S,7R,8S,11R,12R,13S)-13-methoxy-1,8,12,13,15,15-hexamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-7-yl]-5-oxo-2H-furan-2-yl] acetate
CID 10816101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate (CID 162855889) is methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate is COC(=O)C[C@@H]1OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@@H](C5=CC(=O)O[C@H]5O)OC(=O)[C@H]5O[C@]543)[C@@]12C.
What is the InChIKey of methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate?
The InChIKey is SAOLXGKDXTUSRH-HXAWZIOXSA-N. The full InChI is InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,19-21,31H,7-8,10-11H2,1-6H3/t13-,14+,16-,19+,20+,21+,24-,25+,26-,27+/m0/s1.
What are the key properties of methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate?
methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate has a molecular weight of 518.56 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate is sourced from PubChem (CID 162855889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).