ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate

C29H53NO4 — CID 102009797

IUPACethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate
SMILESCCOC(=O)[C@H](/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@@]1(C)O)[C@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C29H53NO4/c1-7-34-27(32)26(30-25-20-22-19-24(28(22,4)5)29(25,6)33)23(31)18-16-14-12-10-8-9-11-13-15-17-21(2)3/h21-24,26,31,33H,7-20H2,1-6H3/b30-25+/t22-,23+,24-,26+,29+/m0/s1
InChIKeyLDUSWUDQCQIEEW-LWCLIEHSSA-N
MW479.75 g/mol
LogP6.48
Rot. Bonds16

About ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate

ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate (PubChem CID 102009797) has the molecular formula C29H53NO4 and a molecular weight of 479.75 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate
PubChem CID102009797
Molecular FormulaC29H53NO4
Molecular Weight479.75 g/mol
Exact Mass479.40
IUPAC Nameethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate
SMILESCCOC(=O)[C@H](/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@@]1(C)O)[C@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C29H53NO4/c1-7-34-27(32)26(30-25-20-22-19-24(28(22,4)5)29(25,6)33)23(31)18-16-14-12-10-8-9-11-13-15-17-21(2)3/h21-24,26,31,33H,7-20H2,1-6H3/b30-25+/t22-,23+,24-,26+,29+/m0/s1
InChIKeyLDUSWUDQCQIEEW-LWCLIEHSSA-N
XLogP6.48
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate (CID 102009797) is ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate is CCOC(=O)[C@H](/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@@]1(C)O)[C@H](O)CCCCCCCCCCCC(C)C.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate?
The InChIKey is LDUSWUDQCQIEEW-LWCLIEHSSA-N. The full InChI is InChI=1S/C29H53NO4/c1-7-34-27(32)26(30-25-20-22-19-24(28(22,4)5)29(25,6)33)23(31)18-16-14-12-10-8-9-11-13-15-17-21(2)3/h21-24,26,31,33H,7-20H2,1-6H3/b30-25+/t22-,23+,24-,26+,29+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate?
ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate has a molecular weight of 479.75 g/mol, XLogP of 6.48, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate is sourced from PubChem (CID 102009797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).