[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

C28H36O10 — CID 10816101

IUPAC[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
SMILESCO[C@@]1(C)OC(C)(C)C2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=CC(OC(C)=O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@]21C
InChIInChI=1S/C28H36O10/c1-13(29)34-18-11-14(21(31)35-18)19-24(4)10-9-15-25(5)16(23(2,3)38-27(25,7)33-8)12-17(30)26(15,6)28(24)20(37-28)22(32)36-19/h11,15-16,18-20H,9-10,12H2,1-8H3/t15-,16?,18?,19+,20-,24+,25-,26+,27+,28-/m1/s1
InChIKeyINQLPJIMVQXLLZ-UMJZZPDHSA-N
MW532.59 g/mol
LogP2.61
Rot. Bonds3

About [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

[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 (PubChem CID 10816101) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10816101
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Name[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
SMILESCO[C@@]1(C)OC(C)(C)C2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=CC(OC(C)=O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@]21C
InChIInChI=1S/C28H36O10/c1-13(29)34-18-11-14(21(31)35-18)19-24(4)10-9-15-25(5)16(23(2,3)38-27(25,7)33-8)12-17(30)26(15,6)28(24)20(37-28)22(32)36-19/h11,15-16,18-20H,9-10,12H2,1-8H3/t15-,16?,18?,19+,20-,24+,25-,26+,27+,28-/m1/s1
InChIKeyINQLPJIMVQXLLZ-UMJZZPDHSA-N
XLogP2.61
TPSA126.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(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
[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
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,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
[(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
[(1R,2R,4R,7S,8R,11R,12R,15S,17R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,13,19-trioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 162928462
[(1S,2R,4S,7R,8S,12R,19R)-7-(2-hydroxy-5-oxo-2H-furan-4-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 162911111
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
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
(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-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 162953763
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(furan-2-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 163191019
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CO[C@@]1(C)OC(C)(C)C2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=CC(OC(C)=O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@]21C.
What is the InChIKey of [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?
The InChIKey is INQLPJIMVQXLLZ-UMJZZPDHSA-N. The full InChI is InChI=1S/C28H36O10/c1-13(29)34-18-11-14(21(31)35-18)19-24(4)10-9-15-25(5)16(23(2,3)38-27(25,7)33-8)12-17(30)26(15,6)28(24)20(37-28)22(32)36-19/h11,15-16,18-20H,9-10,12H2,1-8H3/t15-,16?,18?,19+,20-,24+,25-,26+,27+,28-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 532.59 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10816101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).