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

C27H48N2O8 — CID 24862374

IUPAC(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
SMILESCCCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1
InChIInChI=1S/C27H48N2O8/c1-3-5-7-9-11-13-15-21-17-25(33)29-22(18-30)26(34)36-20(14-12-10-8-6-4-2)16-24(32)28-23(19-31)27(35)37-21/h20-23,30-31H,3-19H2,1-2H3,(H,28,32)(H,29,33)/t20-,21-,22+,23+/m1/s1
InChIKeyQDXNTPHOGIOVCV-LUKWVAJMSA-N
MW528.69 g/mol
LogP2.67
Rot. Bonds15

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

(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone (PubChem CID 24862374) has the molecular formula C27H48N2O8 and a molecular weight of 528.69 g/mol. Its IUPAC name is (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
PubChem CID24862374
Molecular FormulaC27H48N2O8
Molecular Weight528.69 g/mol
Exact Mass528.34
IUPAC Name(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
SMILESCCCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1
InChIInChI=1S/C27H48N2O8/c1-3-5-7-9-11-13-15-21-17-25(33)29-22(18-30)26(34)36-20(14-12-10-8-6-4-2)16-24(32)28-23(19-31)27(35)37-21/h20-23,30-31H,3-19H2,1-2H3,(H,28,32)(H,29,33)/t20-,21-,22+,23+/m1/s1
InChIKeyQDXNTPHOGIOVCV-LUKWVAJMSA-N
XLogP2.67
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 52.67
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-3,10-bis(hydroxymethyl)-14-octyl-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-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The IUPAC name of (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone (CID 24862374) is (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone.
What is the SMILES notation for (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The canonical SMILES for (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone is CCCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1.
What is the InChIKey of (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The InChIKey is QDXNTPHOGIOVCV-LUKWVAJMSA-N. The full InChI is InChI=1S/C27H48N2O8/c1-3-5-7-9-11-13-15-21-17-25(33)29-22(18-30)26(34)36-20(14-12-10-8-6-4-2)16-24(32)28-23(19-31)27(35)37-21/h20-23,30-31H,3-19H2,1-2H3,(H,28,32)(H,29,33)/t20-,21-,22+,23+/m1/s1.
What are the key properties of (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone has a molecular weight of 528.69 g/mol, XLogP of 2.67, 15 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-3,10-bis(hydroxymethyl)-14-octyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone is sourced from PubChem (CID 24862374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).