methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C21H34O6 — CID 129008954

IUPACmethyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(C[C@@]4(O)CO)[C@@H](O)[C@@H](O)[C@H]12
InChIInChI=1S/C21H34O6/c1-18-7-4-8-19(2,17(25)27-3)15(18)14(23)16(24)20-9-12(5-6-13(18)20)21(26,10-20)11-22/h12-16,22-24,26H,4-11H2,1-3H3/t12-,13?,14+,15+,16+,18+,19-,20-,21-/m1/s1
InChIKeyZVRSDNQNDPDGHE-UVUKXLBVSA-N
MW382.50 g/mol
LogP1.24
Rot. Bonds2

About methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 129008954) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID129008954
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Namemethyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(C[C@@]4(O)CO)[C@@H](O)[C@@H](O)[C@H]12
InChIInChI=1S/C21H34O6/c1-18-7-4-8-19(2,17(25)27-3)15(18)14(23)16(24)20-9-12(5-6-13(18)20)21(26,10-20)11-22/h12-16,22-24,26H,4-11H2,1-3H3/t12-,13?,14+,15+,16+,18+,19-,20-,21-/m1/s1
InChIKeyZVRSDNQNDPDGHE-UVUKXLBVSA-N
XLogP1.24
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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

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Related Compounds

methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 56677954
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1S,2R,3S,4S,5R,9S,10S,13R,14S)-2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163194850
(1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101077783
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (5S,9S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23786434
dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 529656
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid
CID 162892119
(2R,5R,6R,8R,9S,10R,11S)-6-hydroxy-6-(hydroxymethyl)-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 46173150

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 129008954) is methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(C[C@@]4(O)CO)[C@@H](O)[C@@H](O)[C@H]12.
What is the InChIKey of methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is ZVRSDNQNDPDGHE-UVUKXLBVSA-N. The full InChI is InChI=1S/C21H34O6/c1-18-7-4-8-19(2,17(25)27-3)15(18)14(23)16(24)20-9-12(5-6-13(18)20)21(26,10-20)11-22/h12-16,22-24,26H,4-11H2,1-3H3/t12-,13?,14+,15+,16+,18+,19-,20-,21-/m1/s1.
What are the key properties of methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 1.24, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 129008954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).