(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone

C16H28N6O10 — CID 122544610

IUPAC(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
SMILESO=C1COCCOCCNC(=O)[C@H](CO)NC(=O)N[C@@H](CO)C(=O)NNC(=O)[C@H](CO)N1
InChIInChI=1S/C16H28N6O10/c23-5-9-13(27)17-1-2-31-3-4-32-8-12(26)18-10(6-24)14(28)21-22-15(29)11(7-25)20-16(30)19-9/h9-11,23-25H,1-8H2,(H,17,27)(H,18,26)(H,21,28)(H,22,29)(H2,19,20,30)/t9-,10-,11-/m0/s1
InChIKeyZAZLKSYZDVGIIQ-DCAQKATOSA-N
MW464.43 g/mol
LogP-6.21
Rot. Bonds3

About (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone

(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone (PubChem CID 122544610) has the molecular formula C16H28N6O10 and a molecular weight of 464.43 g/mol. Its IUPAC name is (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone.

Molecular Properties

Compound Name(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
PubChem CID122544610
Molecular FormulaC16H28N6O10
Molecular Weight464.43 g/mol
Exact Mass464.19
IUPAC Name(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
SMILESO=C1COCCOCCNC(=O)[C@H](CO)NC(=O)N[C@@H](CO)C(=O)NNC(=O)[C@H](CO)N1
InChIInChI=1S/C16H28N6O10/c23-5-9-13(27)17-1-2-31-3-4-32-8-12(26)18-10(6-24)14(28)21-22-15(29)11(7-25)20-16(30)19-9/h9-11,23-25H,1-8H2,(H,17,27)(H,18,26)(H,21,28)(H,22,29)(H2,19,20,30)/t9-,10-,11-/m0/s1
InChIKeyZAZLKSYZDVGIIQ-DCAQKATOSA-N
XLogP-6.21
TPSA236.68 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 5-6.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone with MolForge

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Related Compounds

trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
CID 134256175
trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone
CID 10342169
2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
CID 122544643
2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane
CID 158552077
2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid
CID 129136955
2-[(5S,10S,14S)-5-butan-2-yl-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
CID 122544605
(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone
CID 129145683
trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
CID 101007603
3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide
CID 146116284
(9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone
CID 158209292
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209
trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione
CID 15459450

Frequently Asked Questions

What is the IUPAC name of (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone?
The IUPAC name of (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone (CID 122544610) is (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone.
What is the SMILES notation for (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone?
The canonical SMILES for (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone is O=C1COCCOCCNC(=O)[C@H](CO)NC(=O)N[C@@H](CO)C(=O)NNC(=O)[C@H](CO)N1.
What is the InChIKey of (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone?
The InChIKey is ZAZLKSYZDVGIIQ-DCAQKATOSA-N. The full InChI is InChI=1S/C16H28N6O10/c23-5-9-13(27)17-1-2-31-3-4-32-8-12(26)18-10(6-24)14(28)21-22-15(29)11(7-25)20-16(30)19-9/h9-11,23-25H,1-8H2,(H,17,27)(H,18,26)(H,21,28)(H,22,29)(H2,19,20,30)/t9-,10-,11-/m0/s1.
What are the key properties of (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone?
(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone has a molecular weight of 464.43 g/mol, XLogP of -6.21, 3 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone is sourced from PubChem (CID 122544610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).