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

C28H50N2O6 — CID 123419827

IUPAC4-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
SMILESC/C=N/C=C(C)CC(N)C(=O)CCCC(C)(C)CC(C)(C)CCCC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C28H50N2O6/c1-7-30-15-18(2)14-20(29)21(32)10-8-12-26(3,4)17-27(5,6)13-9-11-22-23-25(34)24(33)19(16-31)28(23,35)36-22/h7,15,19-20,22-25,31,33-35H,8-14,16-17,29H2,1-6H3/b18-15?,30-7+
InChIKeyWVJXCCKMJCQDHF-AGGWQWGISA-N
MW510.72 g/mol
LogP3.10
Rot. Bonds15

About 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

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 (PubChem CID 123419827) has the molecular formula C28H50N2O6 and a molecular weight of 510.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID123419827
Molecular FormulaC28H50N2O6
Molecular Weight510.72 g/mol
Exact Mass510.37
IUPAC Name4-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
SMILESC/C=N/C=C(C)CC(N)C(=O)CCCC(C)(C)CC(C)(C)CCCC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C28H50N2O6/c1-7-30-15-18(2)14-20(29)21(32)10-8-12-26(3,4)17-27(5,6)13-9-11-22-23-25(34)24(33)19(16-31)28(23,35)36-22/h7,15,19-20,22-25,31,33-35H,8-14,16-17,29H2,1-6H3/b18-15?,30-7+
InChIKeyWVJXCCKMJCQDHF-AGGWQWGISA-N
XLogP3.10
TPSA145.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.72
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=N/C=C(C)CC(N)C(=O)CCCC(C)(C)CC(C)(C)CCCC1OC2(O)C(CO)C(O)C(O)C12.
What is the InChIKey of 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?
The InChIKey is WVJXCCKMJCQDHF-AGGWQWGISA-N. The full InChI is InChI=1S/C28H50N2O6/c1-7-30-15-18(2)14-20(29)21(32)10-8-12-26(3,4)17-27(5,6)13-9-11-22-23-25(34)24(33)19(16-31)28(23,35)36-22/h7,15,19-20,22-25,31,33-35H,8-14,16-17,29H2,1-6H3/b18-15?,30-7+.
What are the key properties of 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?
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 has a molecular weight of 510.72 g/mol, XLogP of 3.10, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123419827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).