12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid

C39H66N2O12 — CID 59301960

IUPAC12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)C(=O)N1CCCCCCCCCCC1C(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C39H66N2O12/c1-28(36(52-31(4)44)37(53-32(5)45)34(51-30(3)43)27-50-29(2)42)39(49)41-26-22-18-14-10-8-11-15-19-23-33(41)38(48)40-25-21-17-13-9-6-7-12-16-20-24-35(46)47/h28,33-34,36-37H,6-27H2,1-5H3,(H,40,48)(H,46,47)/t28-,33?,34-,36-,37-/m1/s1
InChIKeyUDYQILZZOSETPV-GZHBOYJXSA-N
MW754.96 g/mol
LogP5.80
Rot. Bonds22

About 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid

12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid (PubChem CID 59301960) has the molecular formula C39H66N2O12 and a molecular weight of 754.96 g/mol. Its IUPAC name is 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid.

Molecular Properties

Compound Name12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid
PubChem CID59301960
Molecular FormulaC39H66N2O12
Molecular Weight754.96 g/mol
Exact Mass754.46
IUPAC Name12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)C(=O)N1CCCCCCCCCCC1C(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C39H66N2O12/c1-28(36(52-31(4)44)37(53-32(5)45)34(51-30(3)43)27-50-29(2)42)39(49)41-26-22-18-14-10-8-11-15-19-23-33(41)38(48)40-25-21-17-13-9-6-7-12-16-20-24-35(46)47/h28,33-34,36-37H,6-27H2,1-5H3,(H,40,48)(H,46,47)/t28-,33?,34-,36-,37-/m1/s1
InChIKeyUDYQILZZOSETPV-GZHBOYJXSA-N
XLogP5.80
TPSA191.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid?
The IUPAC name of 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid (CID 59301960) is 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid.
What is the SMILES notation for 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid?
The canonical SMILES for 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)C(=O)N1CCCCCCCCCCC1C(=O)NCCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid?
The InChIKey is UDYQILZZOSETPV-GZHBOYJXSA-N. The full InChI is InChI=1S/C39H66N2O12/c1-28(36(52-31(4)44)37(53-32(5)45)34(51-30(3)43)27-50-29(2)42)39(49)41-26-22-18-14-10-8-11-15-19-23-33(41)38(48)40-25-21-17-13-9-6-7-12-16-20-24-35(46)47/h28,33-34,36-37H,6-27H2,1-5H3,(H,40,48)(H,46,47)/t28-,33?,34-,36-,37-/m1/s1.
What are the key properties of 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid?
12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid has a molecular weight of 754.96 g/mol, XLogP of 5.80, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxy-2-methylhexanoyl]-azacyclododecane-2-carbonyl]amino]dodecanoic acid is sourced from PubChem (CID 59301960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).