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

C29H36O10 — CID 162467882

IUPACacetyl 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
SMILESCC(=O)OC(=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)OC5O)CC(=O)[C@H]5O[C@]543)[C@@]12C
InChIInChI=1S/C29H36O10/c1-13(30)36-22(34)12-20-27(5)17-7-8-26(4)15(14-9-21(33)37-24(14)35)10-16(31)23-29(26,39-23)28(17,6)19(32)11-18(27)25(2,3)38-20/h9,15,17-18,20,23-24,35H,7-8,10-12H2,1-6H3/t15-,17+,18-,20-,23+,24?,26-,27+,28-,29+/m0/s1
InChIKeyKRPJJMNHBOFMFM-BQUNFLBWSA-N
MW544.60 g/mol
LogP2.19
Rot. Bonds3

About 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

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 (PubChem CID 162467882) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetyl 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
PubChem CID162467882
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Nameacetyl 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
SMILESCC(=O)OC(=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)OC5O)CC(=O)[C@H]5O[C@]543)[C@@]12C
InChIInChI=1S/C29H36O10/c1-13(30)36-22(34)12-20-27(5)17-7-8-26(4)15(14-9-21(33)37-24(14)35)10-16(31)23-29(26,39-23)28(17,6)19(32)11-18(27)25(2,3)38-20/h9,15,17-18,20,23-24,35H,7-8,10-12H2,1-6H3/t15-,17+,18-,20-,23+,24?,26-,27+,28-,29+/m0/s1
InChIKeyKRPJJMNHBOFMFM-BQUNFLBWSA-N
XLogP2.19
TPSA145.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(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
[(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
[(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
CID 163093585
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,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,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
[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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC(=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)OC5O)CC(=O)[C@H]5O[C@]543)[C@@]12C.
What is the InChIKey of 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?
The InChIKey is KRPJJMNHBOFMFM-BQUNFLBWSA-N. The full InChI is InChI=1S/C29H36O10/c1-13(30)36-22(34)12-20-27(5)17-7-8-26(4)15(14-9-21(33)37-24(14)35)10-16(31)23-29(26,39-23)28(17,6)19(32)11-18(27)25(2,3)38-20/h9,15,17-18,20,23-24,35H,7-8,10-12H2,1-6H3/t15-,17+,18-,20-,23+,24?,26-,27+,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 544.60 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162467882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).