S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate

C23H39NO6S — CID 10321885

IUPACS-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCCCO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C23H39NO6S/c1-6-24(7-2)21(25)31-14-8-13-26-19-16(4)18-10-9-15(3)17-11-12-22(5)28-20(27-19)23(17,18)30-29-22/h15-20H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,20-,22+,23-/m1/s1
InChIKeyLTSBSYOVBZWOCW-WAIGYISSSA-N
MW457.63 g/mol
LogP4.80
Rot. Bonds7

About S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate

S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate (PubChem CID 10321885) has the molecular formula C23H39NO6S and a molecular weight of 457.63 g/mol. Its IUPAC name is S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate
PubChem CID10321885
Molecular FormulaC23H39NO6S
Molecular Weight457.63 g/mol
Exact Mass457.25
IUPAC NameS-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCCCO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C23H39NO6S/c1-6-24(7-2)21(25)31-14-8-13-26-19-16(4)18-10-9-15(3)17-11-12-22(5)28-20(27-19)23(17,18)30-29-22/h15-20H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,20-,22+,23-/m1/s1
InChIKeyLTSBSYOVBZWOCW-WAIGYISSSA-N
XLogP4.80
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate 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,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(3-bromopropoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10001320
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
oxalic acid;2-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 175689253
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(Z)-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 46227494
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-[(E)-4-[[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 5473270
ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
CID 140718365
(4S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164831408
(1S,5R,9R)-10-(2-bromoethoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166876566
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
bis[(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] carbonate
CID 24850614

Frequently Asked Questions

What is the IUPAC name of S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate?
The IUPAC name of S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate (CID 10321885) is S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate.
What is the SMILES notation for S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate?
The canonical SMILES for S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate is CCN(CC)C(=O)SCCCO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.
What is the InChIKey of S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate?
The InChIKey is LTSBSYOVBZWOCW-WAIGYISSSA-N. The full InChI is InChI=1S/C23H39NO6S/c1-6-24(7-2)21(25)31-14-8-13-26-19-16(4)18-10-9-15(3)17-11-12-22(5)28-20(27-19)23(17,18)30-29-22/h15-20H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,20-,22+,23-/m1/s1.
What are the key properties of S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate?
S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate has a molecular weight of 457.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate is sourced from PubChem (CID 10321885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).