N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide

C16H26N2O12 — CID 171123127

IUPACN-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O)O[C@H](CO)C2(OC3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O2)[C@@H]1O
InChIInChI=1S/C16H26N2O12/c1-5(21)17-9-13(25)15(8(4-20)27-14(9)26)29-16(30-15)12(18-6(2)22)11(24)10(23)7(3-19)28-16/h7-14,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16?/m1/s1
InChIKeyHSOPRGJQBKPSBR-UQIBIJQDSA-N
MW438.39 g/mol
LogP-5.42
Rot. Bonds4

About N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide

N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide (PubChem CID 171123127) has the molecular formula C16H26N2O12 and a molecular weight of 438.39 g/mol. Its IUPAC name is N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide
PubChem CID171123127
Molecular FormulaC16H26N2O12
Molecular Weight438.39 g/mol
Exact Mass438.15
IUPAC NameN-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O)O[C@H](CO)C2(OC3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O2)[C@@H]1O
InChIInChI=1S/C16H26N2O12/c1-5(21)17-9-13(25)15(8(4-20)27-14(9)26)29-16(30-15)12(18-6(2)22)11(24)10(23)7(3-19)28-16/h7-14,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16?/m1/s1
InChIKeyHSOPRGJQBKPSBR-UQIBIJQDSA-N
XLogP-5.42
TPSA216.50 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.39
LogP ≤ 5-5.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
ethene;N-[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 157487416
phosphoric acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 135349447
sulfuric acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138697730
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
CID 70004972

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide?
The IUPAC name of N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide (CID 171123127) is N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide.
What is the SMILES notation for N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide?
The canonical SMILES for N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide is CC(=O)N[C@H]1[C@H](O)O[C@H](CO)C2(OC3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O2)[C@@H]1O.
What is the InChIKey of N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide?
The InChIKey is HSOPRGJQBKPSBR-UQIBIJQDSA-N. The full InChI is InChI=1S/C16H26N2O12/c1-5(21)17-9-13(25)15(8(4-20)27-14(9)26)29-16(30-15)12(18-6(2)22)11(24)10(23)7(3-19)28-16/h7-14,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16?/m1/s1.
What are the key properties of N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide?
N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide has a molecular weight of 438.39 g/mol, XLogP of -5.42, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,4R,5R,9R,10R,11S,12R)-9-acetamido-3,5,10,11-tetrahydroxy-1,12-bis(hydroxymethyl)-2,7,13,14-tetraoxadispiro[5.1.58.16]tetradecan-4-yl]acetamide is sourced from PubChem (CID 171123127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).