(1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid

C20H31NO10 — CID 10895562

IUPAC(1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
SMILESCOC(=O)[C@H](C[C@]1(C(=O)O)C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO10/c1-18(2,3)31-17(25)21-10(15(22)26-6)7-20(16(23)24)8-11-13(30-20)14-12(9-27-11)28-19(4,5)29-14/h10-14H,7-9H2,1-6H3,(H,21,25)(H,23,24)/t10-,11+,12+,13-,14+,20+/m0/s1
InChIKeyXYQBNTMLMOLRDY-BPGGDXJOSA-N
MW445.47 g/mol
LogP0.97
Rot. Bonds5

About (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid

(1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid (PubChem CID 10895562) has the molecular formula C20H31NO10 and a molecular weight of 445.47 g/mol. Its IUPAC name is (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
PubChem CID10895562
Molecular FormulaC20H31NO10
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Name(1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
SMILESCOC(=O)[C@H](C[C@]1(C(=O)O)C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO10/c1-18(2,3)31-17(25)21-10(15(22)26-6)7-20(16(23)24)8-11-13(30-20)14-12(9-27-11)28-19(4,5)29-14/h10-14H,7-9H2,1-6H3,(H,21,25)(H,23,24)/t10-,11+,12+,13-,14+,20+/m0/s1
InChIKeyXYQBNTMLMOLRDY-BPGGDXJOSA-N
XLogP0.97
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid 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

2,3:5,9-Dianhydro-4-deoxy-3-C-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methoxy-3-oxopropyl]-7,8-O-(1-methylethylidene)-D-erythro-D-galacto-nonitol
CID 11597817
[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate
CID 11689880
methyl (2S)-3-[(1S,2R,6R,9R,11R)-11-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11691161
tert-butyl (2S)-3-[(2R,3aR,6R,7R,7aR)-6,7-dihydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54762769
tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134944634
(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
CID 24767601
methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153191
methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 58153219
methyl (3aR,6S,7aR)-4-[(1R,2R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 58153222
4-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate
CID 87646103
methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 91258865
(3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid
CID 148796867

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid?
The IUPAC name of (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid (CID 10895562) is (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid.
What is the SMILES notation for (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid?
The canonical SMILES for (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid is COC(=O)[C@H](C[C@]1(C(=O)O)C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid?
The InChIKey is XYQBNTMLMOLRDY-BPGGDXJOSA-N. The full InChI is InChI=1S/C20H31NO10/c1-18(2,3)31-17(25)21-10(15(22)26-6)7-20(16(23)24)8-11-13(30-20)14-12(9-27-11)28-19(4,5)29-14/h10-14H,7-9H2,1-6H3,(H,21,25)(H,23,24)/t10-,11+,12+,13-,14+,20+/m0/s1.
What are the key properties of (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid?
(1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid has a molecular weight of 445.47 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid is sourced from PubChem (CID 10895562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).