[(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate

C23H32O9 — CID 22297725

IUPAC[(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate
SMILESCOC[C@H]1C(=O)C23CC1C[C@H](O)[C@H]2C12CO[C@@H](O)C1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O
InChIInChI=1S/C23H32O9/c1-10(24)31-14-6-15-23(9-30-19(27)17(23)21(14,2)3)16-13(25)5-11-7-22(16,20(28)32-15)18(26)12(11)8-29-4/h11-17,19,25,27H,5-9H2,1-4H3/t11?,12-,13+,14+,15+,16-,17?,19-,22?,23?/m1/s1
InChIKeyLZAVQTOGXOKEMO-IZQJFHKRSA-N
MW452.50 g/mol
LogP0.44
Rot. Bonds3

About [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate

[(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate (PubChem CID 22297725) has the molecular formula C23H32O9 and a molecular weight of 452.50 g/mol. Its IUPAC name is [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate.

Molecular Properties

Compound Name[(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate
PubChem CID22297725
Molecular FormulaC23H32O9
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Name[(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate
SMILESCOC[C@H]1C(=O)C23CC1C[C@H](O)[C@H]2C12CO[C@@H](O)C1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O
InChIInChI=1S/C23H32O9/c1-10(24)31-14-6-15-23(9-30-19(27)17(23)21(14,2)3)16-13(25)5-11-7-22(16,20(28)32-15)18(26)12(11)8-29-4/h11-17,19,25,27H,5-9H2,1-4H3/t11?,12-,13+,14+,15+,16-,17?,19-,22?,23?/m1/s1
InChIKeyLZAVQTOGXOKEMO-IZQJFHKRSA-N
XLogP0.44
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-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

(1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 12967251
(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 101158592
(9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate
CID 163039239
(1S,4S,6S,8R,9R,13S,16S,17R)-6,9-dihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 127033180
[(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate
CID 162864954
[(1R,2S,3R,5R,6S,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70697992
[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162994021
(4S,8R,9R,12S,14S,16R)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 24884062
[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
CID 163012346
[(1S,2S,5S,6R,8R,9S,10S,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 172653351
[(1S,2S,5R,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 70697976
[(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 56673384

Frequently Asked Questions

What is the IUPAC name of [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate?
The IUPAC name of [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate (CID 22297725) is [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate.
What is the SMILES notation for [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate?
The canonical SMILES for [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate is COC[C@H]1C(=O)C23CC1C[C@H](O)[C@H]2C12CO[C@@H](O)C1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O.
What is the InChIKey of [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate?
The InChIKey is LZAVQTOGXOKEMO-IZQJFHKRSA-N. The full InChI is InChI=1S/C23H32O9/c1-10(24)31-14-6-15-23(9-30-19(27)17(23)21(14,2)3)16-13(25)5-11-7-22(16,20(28)32-15)18(26)12(11)8-29-4/h11-17,19,25,27H,5-9H2,1-4H3/t11?,12-,13+,14+,15+,16-,17?,19-,22?,23?/m1/s1.
What are the key properties of [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate?
[(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate has a molecular weight of 452.50 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate is sourced from PubChem (CID 22297725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).