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

C30H47NO7 — CID 11813472

IUPAC(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
SMILESCCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C30H47NO7/c1-7-8-9-10-14-17-25-22(4)30(34)38-28(21(2)3)29(33)31(5)24(18-23-15-12-11-13-16-23)26(36-20-35-6)19-27(32)37-25/h11-13,15-16,21-22,24-26,28H,7-10,14,17-20H2,1-6H3/t22-,24-,25+,26+,28-/m0/s1
InChIKeySTAAVYLOHNGUFX-ZNKMBPQTSA-N
MW533.71 g/mol
LogP4.93
Rot. Bonds12

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

(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (PubChem CID 11813472) has the molecular formula C30H47NO7 and a molecular weight of 533.71 g/mol. Its IUPAC name is (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.

Molecular Properties

Compound Name(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
PubChem CID11813472
Molecular FormulaC30H47NO7
Molecular Weight533.71 g/mol
Exact Mass533.34
IUPAC Name(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
SMILESCCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C30H47NO7/c1-7-8-9-10-14-17-25-22(4)30(34)38-28(21(2)3)29(33)31(5)24(18-23-15-12-11-13-16-23)26(36-20-35-6)19-27(32)37-25/h11-13,15-16,21-22,24-26,28H,7-10,14,17-20H2,1-6H3/t22-,24-,25+,26+,28-/m0/s1
InChIKeySTAAVYLOHNGUFX-ZNKMBPQTSA-N
XLogP4.93
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The IUPAC name of (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (CID 11813472) is (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.
What is the SMILES notation for (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The canonical SMILES for (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C.
What is the InChIKey of (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The InChIKey is STAAVYLOHNGUFX-ZNKMBPQTSA-N. The full InChI is InChI=1S/C30H47NO7/c1-7-8-9-10-14-17-25-22(4)30(34)38-28(21(2)3)29(33)31(5)24(18-23-15-12-11-13-16-23)26(36-20-35-6)19-27(32)37-25/h11-13,15-16,21-22,24-26,28H,7-10,14,17-20H2,1-6H3/t22-,24-,25+,26+,28-/m0/s1.
What are the key properties of (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione has a molecular weight of 533.71 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is sourced from PubChem (CID 11813472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).