[(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate

C15H15N3O4S — CID 119079394

IUPAC[(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
SMILESCC(=O)O[C@H]1SC[C@@]23[C@@H]4[C@H]5[C@@H]6[C@@H]5[C@@H]2[C@@]13[C@H]6n1c(=O)n(C)c(=O)n14
InChIInChI=1S/C15H15N3O4S/c1-4(19)22-11-15-8-5-6-7(5)10(15)18-13(21)16(2)12(20)17(18)9(6)14(8,15)3-23-11/h5-11H,3H2,1-2H3/t5-,6-,7+,8+,9+,10+,11+,14+,15-/m1/s1
InChIKeyPFQSZGZIWCQOPR-BWUZGRRTSA-N
MW333.37 g/mol
LogP-0.43
Rot. Bonds1

About [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate

[(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate (PubChem CID 119079394) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
PubChem CID119079394
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name[(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
SMILESCC(=O)O[C@H]1SC[C@@]23[C@@H]4[C@H]5[C@@H]6[C@@H]5[C@@H]2[C@@]13[C@H]6n1c(=O)n(C)c(=O)n14
InChIInChI=1S/C15H15N3O4S/c1-4(19)22-11-15-8-5-6-7(5)10(15)18-13(21)16(2)12(20)17(18)9(6)14(8,15)3-23-11/h5-11H,3H2,1-2H3/t5-,6-,7+,8+,9+,10+,11+,14+,15-/m1/s1
InChIKeyPFQSZGZIWCQOPR-BWUZGRRTSA-N
XLogP-0.43
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate with MolForge

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Related Compounds

14-Methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione
CID 429418
(14-Methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate
CID 90482352
(1R,2R,6S,9S,10R,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione
CID 98533737
(1R,2R,6S,9S,10R,11S)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione
CID 98533739
(1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione
CID 98533741
(1S,2S,6R,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione
CID 98533743
[(1S,2S,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 119079392
[(1S,2S,3R,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 119079393
[(1S,2R,3R,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 119079395
[(1S,2S,3R,6R,7S,8R,9S,10S,11R)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 124810762
[(1S,2S,3R,6R,7R,8R,9S,10S,11R)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 124810764
[(1S,2R,3R,6R,7S,8R,9S,10S,11R)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 124810766

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate?
The IUPAC name of [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate (CID 119079394) is [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate?
The canonical SMILES for [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate is CC(=O)O[C@H]1SC[C@@]23[C@@H]4[C@H]5[C@@H]6[C@@H]5[C@@H]2[C@@]13[C@H]6n1c(=O)n(C)c(=O)n14.
What is the InChIKey of [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate?
The InChIKey is PFQSZGZIWCQOPR-BWUZGRRTSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-4(19)22-11-15-8-5-6-7(5)10(15)18-13(21)16(2)12(20)17(18)9(6)14(8,15)3-23-11/h5-11H,3H2,1-2H3/t5-,6-,7+,8+,9+,10+,11+,14+,15-/m1/s1.
What are the key properties of [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate?
[(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate has a molecular weight of 333.37 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate is sourced from PubChem (CID 119079394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).