9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one

C24H43NO6S — CID 123936939

IUPAC9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one
SMILES[H]/N=C(/CCC(C)(C)CC(C)(CC)CCSC1OC2(O)C(CO)C(O)C(O)C12)C(=O)C(C)C
InChIInChI=1S/C24H43NO6S/c1-7-23(6,13-22(4,5)9-8-16(25)18(27)14(2)3)10-11-32-21-17-20(29)19(28)15(12-26)24(17,30)31-21/h14-15,17,19-21,25-26,28-30H,7-13H2,1-6H3/b25-16-
InChIKeyKPETZNKDUVEWNY-XYGWBWBKSA-N
MW473.68 g/mol
LogP2.97
Rot. Bonds13

About 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one

9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one (PubChem CID 123936939) has the molecular formula C24H43NO6S and a molecular weight of 473.68 g/mol. Its IUPAC name is 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one.

Molecular Properties

Compound Name9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one
PubChem CID123936939
Molecular FormulaC24H43NO6S
Molecular Weight473.68 g/mol
Exact Mass473.28
IUPAC Name9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one
SMILES[H]/N=C(/CCC(C)(C)CC(C)(CC)CCSC1OC2(O)C(CO)C(O)C(O)C12)C(=O)C(C)C
InChIInChI=1S/C24H43NO6S/c1-7-23(6,13-22(4,5)9-8-16(25)18(27)14(2)3)10-11-32-21-17-20(29)19(28)15(12-26)24(17,30)31-21/h14-15,17,19-21,25-26,28-30H,7-13H2,1-6H3/b25-16-
InChIKeyKPETZNKDUVEWNY-XYGWBWBKSA-N
XLogP2.97
TPSA131.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one?
The IUPAC name of 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one (CID 123936939) is 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one.
What is the SMILES notation for 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one?
The canonical SMILES for 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one is [H]/N=C(/CCC(C)(C)CC(C)(CC)CCSC1OC2(O)C(CO)C(O)C(O)C12)C(=O)C(C)C.
What is the InChIKey of 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one?
The InChIKey is KPETZNKDUVEWNY-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H43NO6S/c1-7-23(6,13-22(4,5)9-8-16(25)18(27)14(2)3)10-11-32-21-17-20(29)19(28)15(12-26)24(17,30)31-21/h14-15,17,19-21,25-26,28-30H,7-13H2,1-6H3/b25-16-.
What are the key properties of 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one?
9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one has a molecular weight of 473.68 g/mol, XLogP of 2.97, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-4-imino-2,7,7,9-tetramethyl-11-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]undecan-3-one is sourced from PubChem (CID 123936939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).