(3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone

C25H44N2O8 — CID 24862375

IUPAC(3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
SMILESCCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCC)CC(=O)N[C@@H](CO)C(=O)O1
InChIInChI=1S/C25H44N2O8/c1-3-5-7-9-11-13-19-15-23(31)27-20(16-28)24(32)34-18(12-10-8-6-4-2)14-22(30)26-21(17-29)25(33)35-19/h18-21,28-29H,3-17H2,1-2H3,(H,26,30)(H,27,31)/t18-,19-,20+,21+/m1/s1
InChIKeyYSPXILNCISQEOY-CGXNFDGLSA-N
MW500.63 g/mol
LogP1.89
Rot. Bonds13

About (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone

(3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone (PubChem CID 24862375) has the molecular formula C25H44N2O8 and a molecular weight of 500.63 g/mol. Its IUPAC name is (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
PubChem CID24862375
Molecular FormulaC25H44N2O8
Molecular Weight500.63 g/mol
Exact Mass500.31
IUPAC Name(3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
SMILESCCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCC)CC(=O)N[C@@H](CO)C(=O)O1
InChIInChI=1S/C25H44N2O8/c1-3-5-7-9-11-13-19-15-23(31)27-20(16-28)24(32)34-18(12-10-8-6-4-2)14-22(30)26-21(17-29)25(33)35-19/h18-21,28-29H,3-17H2,1-2H3,(H,26,30)(H,27,31)/t18-,19-,20+,21+/m1/s1
InChIKeyYSPXILNCISQEOY-CGXNFDGLSA-N
XLogP1.89
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The IUPAC name of (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone (CID 24862375) is (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone.
What is the SMILES notation for (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The canonical SMILES for (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone is CCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCC)CC(=O)N[C@@H](CO)C(=O)O1.
What is the InChIKey of (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The InChIKey is YSPXILNCISQEOY-CGXNFDGLSA-N. The full InChI is InChI=1S/C25H44N2O8/c1-3-5-7-9-11-13-19-15-23(31)27-20(16-28)24(32)34-18(12-10-8-6-4-2)14-22(30)26-21(17-29)25(33)35-19/h18-21,28-29H,3-17H2,1-2H3,(H,26,30)(H,27,31)/t18-,19-,20+,21+/m1/s1.
What are the key properties of (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
(3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone has a molecular weight of 500.63 g/mol, XLogP of 1.89, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone is sourced from PubChem (CID 24862375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).