N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide

C30H49N3O19 — CID 156615758

IUPACN-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](OC[C@H]5O[C@H](O[C@@H]1[C@H](O)[C@H](C)O2)[C@H](NC(C)=O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H]3NC(C)=O
InChIInChI=1S/C30H49N3O19/c1-8-18(39)24-16(32-10(3)37)28(46-8)51-25-17(33-11(4)38)29(47-13(6-35)21(25)42)52-26-23(44)19(40)12(5-34)48-30(26)45-7-14-20(41)22(43)15(31-9(2)36)27(49-14)50-24/h8,12-30,34-35,39-44H,5-7H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t8-,12+,13+,14+,15+,16-,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28-,29-,30+/m0/s1
InChIKeyNACMRKASRHDCSY-GFELRDMWSA-N
MW755.72 g/mol
LogP-7.24
Rot. Bonds5

About N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide

N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide (PubChem CID 156615758) has the molecular formula C30H49N3O19 and a molecular weight of 755.72 g/mol. Its IUPAC name is N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide
PubChem CID156615758
Molecular FormulaC30H49N3O19
Molecular Weight755.72 g/mol
Exact Mass755.30
IUPAC NameN-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](OC[C@H]5O[C@H](O[C@@H]1[C@H](O)[C@H](C)O2)[C@H](NC(C)=O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H]3NC(C)=O
InChIInChI=1S/C30H49N3O19/c1-8-18(39)24-16(32-10(3)37)28(46-8)51-25-17(33-11(4)38)29(47-13(6-35)21(25)42)52-26-23(44)19(40)12(5-34)48-30(26)45-7-14-20(41)22(43)15(31-9(2)36)27(49-14)50-24/h8,12-30,34-35,39-44H,5-7H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t8-,12+,13+,14+,15+,16-,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28-,29-,30+/m0/s1
InChIKeyNACMRKASRHDCSY-GFELRDMWSA-N
XLogP-7.24
TPSA322.98 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.72
LogP ≤ 5-7.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide with MolForge

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Related Compounds

N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide
CID 102423558
N-[(1R,3R,4S,5S,7S,9R,10S,11R,13R,15R,16S,17S,19R,22R,23S,24S,25R,27R,28R)-17-[(1R)-1,2-dihydroxyethyl]-4,10,16,23,24,25,28-heptahydroxy-11-(hydroxymethyl)-5-methyl-2,6,8,12,14,18,20,26-octaoxapentacyclo[20.3.1.13,7.19,13.015,19]octacosan-27-yl]acetamide
CID 156615841
N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide
CID 156615688
[(1R,3S,5S,6S,7R,9S,11S,12R,13R,14R,16S,18S,19R,20R,21R,23R,25R,26S,27R,28R)-27-acetamido-6,12,13,19,20,26-hexahydroxy-5,11,18-trimethyl-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-28-yl] acetate
CID 156615876
N-[(1R,2S,3R,4R,5R)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 14308166
N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide
CID 156616055
N-[(4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 70930767
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 177167947
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 58911480
N-[(1S,3S,5R,6R,7S,8R,11R,13R,14R,15R)-6,7,15-trihydroxy-5-(hydroxymethyl)-13-methoxy-2,4,9,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-14-yl]acetamide
CID 101185162
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide?
The IUPAC name of N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide (CID 156615758) is N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide.
What is the SMILES notation for N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide?
The canonical SMILES for N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide is CC(=O)N[C@@H]1[C@@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](OC[C@H]5O[C@H](O[C@@H]1[C@H](O)[C@H](C)O2)[C@H](NC(C)=O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H]3NC(C)=O.
What is the InChIKey of N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide?
The InChIKey is NACMRKASRHDCSY-GFELRDMWSA-N. The full InChI is InChI=1S/C30H49N3O19/c1-8-18(39)24-16(32-10(3)37)28(46-8)51-25-17(33-11(4)38)29(47-13(6-35)21(25)42)52-26-23(44)19(40)12(5-34)48-30(26)45-7-14-20(41)22(43)15(31-9(2)36)27(49-14)50-24/h8,12-30,34-35,39-44H,5-7H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t8-,12+,13+,14+,15+,16-,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28-,29-,30+/m0/s1.
What are the key properties of N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide?
N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide has a molecular weight of 755.72 g/mol, XLogP of -7.24, 5 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4R,5S,7S,9R,10S,11R,13S,15R,16S,17S,18R,20R,23R,24S,25R,26R,28R,29S)-28,29-diacetamido-4,10,16,17,24,25-hexahydroxy-11,18-bis(hydroxymethyl)-5-methyl-2,6,8,12,14,19,21,27-octaoxapentacyclo[21.3.1.13,7.19,13.015,20]nonacosan-26-yl]acetamide is sourced from PubChem (CID 156615758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).