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

C28H48N2O8 — CID 163049568

IUPAC(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
SMILESCCCCCCC=CC[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/C28H48N2O8/c1-3-5-7-9-10-12-14-16-22-18-26(34)30-23(19-31)27(35)37-21(15-13-11-8-6-4-2)17-25(33)29-24(20-32)28(36)38-22/h12,14,21-24,31-32H,3-11,13,15-20H2,1-2H3,(H,29,33)(H,30,34)/t21-,22-,23+,24+/m1/s1
InChIKeyYMOFMWFDYPVUFF-LWSSLDFYSA-N
MW540.70 g/mol
LogP2.84
Rot. Bonds15

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

(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone (PubChem CID 163049568) has the molecular formula C28H48N2O8 and a molecular weight of 540.70 g/mol. Its IUPAC name is (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-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-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
PubChem CID163049568
Molecular FormulaC28H48N2O8
Molecular Weight540.70 g/mol
Exact Mass540.34
IUPAC Name(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
SMILESCCCCCCC=CC[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/C28H48N2O8/c1-3-5-7-9-10-12-14-16-22-18-26(34)30-23(19-31)27(35)37-21(15-13-11-8-6-4-2)17-25(33)29-24(20-32)28(36)38-22/h12,14,21-24,31-32H,3-11,13,15-20H2,1-2H3,(H,29,33)(H,30,34)/t21-,22-,23+,24+/m1/s1
InChIKeyYMOFMWFDYPVUFF-LWSSLDFYSA-N
XLogP2.84
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-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-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone (CID 163049568) is (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-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-non-2-enyl-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-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone is CCCCCCC=CC[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-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The InChIKey is YMOFMWFDYPVUFF-LWSSLDFYSA-N. The full InChI is InChI=1S/C28H48N2O8/c1-3-5-7-9-10-12-14-16-22-18-26(34)30-23(19-31)27(35)37-21(15-13-11-8-6-4-2)17-25(33)29-24(20-32)28(36)38-22/h12,14,21-24,31-32H,3-11,13,15-20H2,1-2H3,(H,29,33)(H,30,34)/t21-,22-,23+,24+/m1/s1.
What are the key properties of (3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone has a molecular weight of 540.70 g/mol, XLogP of 2.84, 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-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone is sourced from PubChem (CID 163049568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).