trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone

C16H26N2O11 — CID 10342169

IUPACtrans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone
SMILESO=C1COCCOCC(=O)N[C@@H](CO)C(=O)OCCOCCOC(=O)[C@H](CO)N1
InChIInChI=1S/C16H26N2O11/c19-7-11-15(23)28-5-3-25-4-6-29-16(24)12(8-20)18-14(22)10-27-2-1-26-9-13(21)17-11/h11-12,19-20H,1-10H2,(H,17,21)(H,18,22)/t11-,12-/m0/s1
InChIKeyJRRFTLWGMZDBPV-RYUDHWBXSA-N
MW422.39 g/mol
LogP-3.91
Rot. Bonds2

About trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone

trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone (PubChem CID 10342169) has the molecular formula C16H26N2O11 and a molecular weight of 422.39 g/mol. Its IUPAC name is trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone.

Molecular Properties

Compound Nametrans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone
PubChem CID10342169
Molecular FormulaC16H26N2O11
Molecular Weight422.39 g/mol
Exact Mass422.15
IUPAC Nametrans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone
SMILESO=C1COCCOCC(=O)N[C@@H](CO)C(=O)OCCOCCOC(=O)[C@H](CO)N1
InChIInChI=1S/C16H26N2O11/c19-7-11-15(23)28-5-3-25-4-6-29-16(24)12(8-20)18-14(22)10-27-2-1-26-9-13(21)17-11/h11-12,19-20H,1-10H2,(H,17,21)(H,18,22)/t11-,12-/m0/s1
InChIKeyJRRFTLWGMZDBPV-RYUDHWBXSA-N
XLogP-3.91
TPSA178.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 5-3.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone?
The IUPAC name of trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone (CID 10342169) is trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone.
What is the SMILES notation for trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone?
The canonical SMILES for trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone is O=C1COCCOCC(=O)N[C@@H](CO)C(=O)OCCOCCOC(=O)[C@H](CO)N1.
What is the InChIKey of trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone?
The InChIKey is JRRFTLWGMZDBPV-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H26N2O11/c19-7-11-15(23)28-5-3-25-4-6-29-16(24)12(8-20)18-14(22)10-27-2-1-26-9-13(21)17-11/h11-12,19-20H,1-10H2,(H,17,21)(H,18,22)/t11-,12-/m0/s1.
What are the key properties of trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone?
trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone has a molecular weight of 422.39 g/mol, XLogP of -3.91, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone is sourced from PubChem (CID 10342169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).