2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one

C22H40N2O6 — CID 123927216

IUPAC2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one
SMILES[H]/N=C(\C(=O)C(C)N)C(C)(C)CC(C)(C)CCCCC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C22H40N2O6/c1-12(23)16(26)19(24)21(4,5)11-20(2,3)9-7-6-8-14-15-18(28)17(27)13(10-25)22(15,29)30-14/h12-15,17-18,24-25,27-29H,6-11,23H2,1-5H3/b24-19+
InChIKeyADSNWSNDPLJKQJ-LYBHJNIJSA-N
MW428.57 g/mol
LogP0.97
Rot. Bonds11

About 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one

2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one (PubChem CID 123927216) has the molecular formula C22H40N2O6 and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one.

Molecular Properties

Compound Name2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one
PubChem CID123927216
Molecular FormulaC22H40N2O6
Molecular Weight428.57 g/mol
Exact Mass428.29
IUPAC Name2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one
SMILES[H]/N=C(\C(=O)C(C)N)C(C)(C)CC(C)(C)CCCCC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C22H40N2O6/c1-12(23)16(26)19(24)21(4,5)11-20(2,3)9-7-6-8-14-15-18(28)17(27)13(10-25)22(15,29)30-14/h12-15,17-18,24-25,27-29H,6-11,23H2,1-5H3/b24-19+
InChIKeyADSNWSNDPLJKQJ-LYBHJNIJSA-N
XLogP0.97
TPSA157.09 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(ethylideneamino)-2,9,9,11,11-pentamethyl-14-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]tetradec-1-en-5-one
CID 123419827
(3R,7R)-4,7-bis(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
CID 148911726
2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide
CID 123266922
2,2,2-trifluoro-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]hexan-2-yl]acetamide
CID 123142843
7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
CID 123325997
1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one
CID 123364395
7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
CID 123501142
1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140653624
N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide
CID 146323009
2,2,4,4-tetramethyloctanamide
CID 89265851
2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 173356154
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)butanamide
CID 106148250

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one?
The IUPAC name of 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one (CID 123927216) is 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one.
What is the SMILES notation for 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one?
The canonical SMILES for 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one is [H]/N=C(\C(=O)C(C)N)C(C)(C)CC(C)(C)CCCCC1OC2(O)C(CO)C(O)C(O)C12.
What is the InChIKey of 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one?
The InChIKey is ADSNWSNDPLJKQJ-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H40N2O6/c1-12(23)16(26)19(24)21(4,5)11-20(2,3)9-7-6-8-14-15-18(28)17(27)13(10-25)22(15,29)30-14/h12-15,17-18,24-25,27-29H,6-11,23H2,1-5H3/b24-19+.
What are the key properties of 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one?
2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one has a molecular weight of 428.57 g/mol, XLogP of 0.97, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-imino-5,5,7,7-tetramethyl-11-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]undecan-3-one is sourced from PubChem (CID 123927216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).