(5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

C28H43NO6 — CID 177478548

IUPAC(5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
SMILESCCCCCCCC1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)[C@@H]1C
InChIInChI=1S/C28H43NO6/c1-6-7-8-9-13-16-24-20(4)28(33)35-26(19(2)3)27(32)29(5)22(23(30)18-25(31)34-24)17-21-14-11-10-12-15-21/h10-12,14-15,19-20,22-24,26,30H,6-9,13,16-18H2,1-5H3/t20-,22+,23-,24?,26?/m1/s1
InChIKeyNJNAHFYVTBZQHU-BYZOUHGPSA-N
MW489.65 g/mol
LogP4.30
Rot. Bonds9

About (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

(5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (PubChem CID 177478548) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.

Molecular Properties

Compound Name(5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
PubChem CID177478548
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name(5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
SMILESCCCCCCCC1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)[C@@H]1C
InChIInChI=1S/C28H43NO6/c1-6-7-8-9-13-16-24-20(4)28(33)35-26(19(2)3)27(32)29(5)22(23(30)18-25(31)34-24)17-21-14-11-10-12-15-21/h10-12,14-15,19-20,22-24,26,30H,6-9,13,16-18H2,1-5H3/t20-,22+,23-,24?,26?/m1/s1
InChIKeyNJNAHFYVTBZQHU-BYZOUHGPSA-N
XLogP4.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The IUPAC name of (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (CID 177478548) is (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.
What is the SMILES notation for (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The canonical SMILES for (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is CCCCCCCC1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)[C@@H]1C.
What is the InChIKey of (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The InChIKey is NJNAHFYVTBZQHU-BYZOUHGPSA-N. The full InChI is InChI=1S/C28H43NO6/c1-6-7-8-9-13-16-24-20(4)28(33)35-26(19(2)3)27(32)29(5)22(23(30)18-25(31)34-24)17-21-14-11-10-12-15-21/h10-12,14-15,19-20,22-24,26,30H,6-9,13,16-18H2,1-5H3/t20-,22+,23-,24?,26?/m1/s1.
What are the key properties of (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
(5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione has a molecular weight of 489.65 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is sourced from PubChem (CID 177478548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).