6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine

C24H34N4O5S — CID 71500370

IUPAC6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine
SMILESC[C@H]1[C@H](SCCCOCc2ccc3nnnn3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H34N4O5S/c1-15-5-7-19-16(2)21(30-22-24(19)18(15)9-10-23(3,31-22)32-33-24)34-12-4-11-29-14-17-6-8-20-25-26-27-28(20)13-17/h6,8,13,15-16,18-19,21-22H,4-5,7,9-12,14H2,1-3H3/t15-,16-,18+,19+,21+,22-,23-,24-/m1/s1
InChIKeyZCCGNQIOHZBHNJ-JWLLMUSHSA-N
MW490.63 g/mol
LogP3.97
Rot. Bonds7

About 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine

6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine (PubChem CID 71500370) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine
PubChem CID71500370
Molecular FormulaC24H34N4O5S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine
SMILESC[C@H]1[C@H](SCCCOCc2ccc3nnnn3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H34N4O5S/c1-15-5-7-19-16(2)21(30-22-24(19)18(15)9-10-23(3,31-22)32-33-24)34-12-4-11-29-14-17-6-8-20-25-26-27-28(20)13-17/h6,8,13,15-16,18-19,21-22H,4-5,7,9-12,14H2,1-3H3/t15-,16-,18+,19+,21+,22-,23-,24-/m1/s1
InChIKeyZCCGNQIOHZBHNJ-JWLLMUSHSA-N
XLogP3.97
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine with MolForge

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Related Compounds

3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate
CID 66545957
3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate
CID 140665297
methyl 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propanoate
CID 71737207
5-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]pentyl N,N-diethylcarbamate
CID 71737047
2-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]ethyl N,N-di(propan-2-yl)carbamate
CID 140665298
2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]ethyl N,N-di(propan-2-yl)carbamate
CID 71737051
4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[8-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]octyl]triazole
CID 161363409
4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[5-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]pentyl]triazole
CID 56590909
4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole
CID 56590910
4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[5-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]pentyl]triazole
CID 161363408
(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(4-methylphenyl)methoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 121356288
N-(4-fluorophenyl)-3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propanamide
CID 71737204

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine?
The IUPAC name of 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine (CID 71500370) is 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine.
What is the SMILES notation for 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine?
The canonical SMILES for 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine is C[C@H]1[C@H](SCCCOCc2ccc3nnnn3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine?
The InChIKey is ZCCGNQIOHZBHNJ-JWLLMUSHSA-N. The full InChI is InChI=1S/C24H34N4O5S/c1-15-5-7-19-16(2)21(30-22-24(19)18(15)9-10-23(3,31-22)32-33-24)34-12-4-11-29-14-17-6-8-20-25-26-27-28(20)13-17/h6,8,13,15-16,18-19,21-22H,4-5,7,9-12,14H2,1-3H3/t15-,16-,18+,19+,21+,22-,23-,24-/m1/s1.
What are the key properties of 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine?
6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine has a molecular weight of 490.63 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine is sourced from PubChem (CID 71500370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).