N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide

C22H39NO9S2 — CID 89127859

IUPACN-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide
SMILESCNC(=S)CCCSCC1O[C@@H]2OCCCCCC3C(CO)O[C@H](OC1[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O
InChIInChI=1S/C22H39NO9S2/c1-23-15(33)7-5-9-34-11-14-20-17(26)19(28)21(31-14)29-8-4-2-3-6-12-13(10-24)30-22(32-20)18(27)16(12)25/h12-14,16-22,24-28H,2-11H2,1H3,(H,23,33)/t12?,13?,14?,16-,17+,18+,19+,20?,21+,22-/m1/s1
InChIKeyIDNLLVLYALWSFF-YBTRWRCZSA-N
MW525.69 g/mol
LogP-0.48
Rot. Bonds7

About N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide

N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide (PubChem CID 89127859) has the molecular formula C22H39NO9S2 and a molecular weight of 525.69 g/mol. Its IUPAC name is N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide.

Molecular Properties

Compound NameN-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide
PubChem CID89127859
Molecular FormulaC22H39NO9S2
Molecular Weight525.69 g/mol
Exact Mass525.21
IUPAC NameN-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide
SMILESCNC(=S)CCCSCC1O[C@@H]2OCCCCCC3C(CO)O[C@H](OC1[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O
InChIInChI=1S/C22H39NO9S2/c1-23-15(33)7-5-9-34-11-14-20-17(26)19(28)21(31-14)29-8-4-2-3-6-12-13(10-24)30-22(32-20)18(27)16(12)25/h12-14,16-22,24-28H,2-11H2,1H3,(H,23,33)/t12?,13?,14?,16-,17+,18+,19+,20?,21+,22-/m1/s1
InChIKeyIDNLLVLYALWSFF-YBTRWRCZSA-N
XLogP-0.48
TPSA150.10 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide with MolForge

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Related Compounds

5,10,15,20,25,30,39-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,36,38-tetradecaoxaoctacyclo[35.2.2.23,6.28,11.213,16.218,21.223,26.228,31]tripentacontane-40,41,42,43,44,45,46,47,48,49,50,51,52,53-tetradecol
CID 176648323
(3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 58852953
(3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 70861837
(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 157147480
5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 20871358
1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea
CID 157239103
1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-4-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]butyl]-3-[2-[[(1S,3S,6S,13S,16R,18S)-16,17,18,19-tetrahydroxy-15-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-5-yl]methylsulfanyl]ethyl]thiourea;1-[2-[[(1S,3S,6S,13S,16R,18S)-16,17,18,19-tetrahydroxy-15-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-5-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]-2-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea
CID 159740465
1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea
CID 163057907
ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)
CID 58852960
1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea
CID 89139854
3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140884200
9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123638814

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide?
The IUPAC name of N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide (CID 89127859) is N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide.
What is the SMILES notation for N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide?
The canonical SMILES for N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide is CNC(=S)CCCSCC1O[C@@H]2OCCCCCC3C(CO)O[C@H](OC1[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O.
What is the InChIKey of N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide?
The InChIKey is IDNLLVLYALWSFF-YBTRWRCZSA-N. The full InChI is InChI=1S/C22H39NO9S2/c1-23-15(33)7-5-9-34-11-14-20-17(26)19(28)21(31-14)29-8-4-2-3-6-12-13(10-24)30-22(32-20)18(27)16(12)25/h12-14,16-22,24-28H,2-11H2,1H3,(H,23,33)/t12?,13?,14?,16-,17+,18+,19+,20?,21+,22-/m1/s1.
What are the key properties of N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide?
N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide has a molecular weight of 525.69 g/mol, XLogP of -0.48, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide is sourced from PubChem (CID 89127859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).