1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone

C26H33N3O6 — CID 155538488

IUPAC1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(CO[C@H]3O[C@@H]4O[C@@]5(C)O[C@]46[C@@H](CC[C@@H](C)[C@@H]6C[C@H]5O)[C@H]3C)nn2)cc1
InChIInChI=1S/C26H33N3O6/c1-14-5-10-20-15(2)23(33-24-26(20)21(14)11-22(31)25(4,34-24)35-26)32-13-18-12-29(28-27-18)19-8-6-17(7-9-19)16(3)30/h6-9,12,14-15,20-24,31H,5,10-11,13H2,1-4H3/t14-,15-,20+,21+,22-,23+,24-,25+,26+/m1/s1
InChIKeyIKHGFAGZCARSGP-ZTGPCORSSA-N
MW483.57 g/mol
LogP3.23
Rot. Bonds5

About 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone

1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone (PubChem CID 155538488) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone
PubChem CID155538488
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(CO[C@H]3O[C@@H]4O[C@@]5(C)O[C@]46[C@@H](CC[C@@H](C)[C@@H]6C[C@H]5O)[C@H]3C)nn2)cc1
InChIInChI=1S/C26H33N3O6/c1-14-5-10-20-15(2)23(33-24-26(20)21(14)11-22(31)25(4,34-24)35-26)32-13-18-12-29(28-27-18)19-8-6-17(7-9-19)16(3)30/h6-9,12,14-15,20-24,31H,5,10-11,13H2,1-4H3/t14-,15-,20+,21+,22-,23+,24-,25+,26+/m1/s1
InChIKeyIKHGFAGZCARSGP-ZTGPCORSSA-N
XLogP3.23
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone (CID 155538488) is 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2cc(CO[C@H]3O[C@@H]4O[C@@]5(C)O[C@]46[C@@H](CC[C@@H](C)[C@@H]6C[C@H]5O)[C@H]3C)nn2)cc1.
What is the InChIKey of 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone?
The InChIKey is IKHGFAGZCARSGP-ZTGPCORSSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-14-5-10-20-15(2)23(33-24-26(20)21(14)11-22(31)25(4,34-24)35-26)32-13-18-12-29(28-27-18)19-8-6-17(7-9-19)16(3)30/h6-9,12,14-15,20-24,31H,5,10-11,13H2,1-4H3/t14-,15-,20+,21+,22-,23+,24-,25+,26+/m1/s1.
What are the key properties of 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone?
1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone has a molecular weight of 483.57 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R,2R,4S,5R,8S,9R,10S,12R,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]oxymethyl]triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 155538488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).