4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid

C24H41NO3 — CID 155085110

IUPAC4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid
SMILESC[C@]12CCCC3[C@](N)(C1CC[C@@H]2CCCC(=O)O)[C@@H](O)C[C@@H]1CCCC[C@]31C
InChIInChI=1S/C24H41NO3/c1-22-14-6-9-18-23(2)13-4-3-7-17(23)15-20(26)24(18,25)19(22)12-11-16(22)8-5-10-21(27)28/h16-20,26H,3-15,25H2,1-2H3,(H,27,28)/t16-,17-,18?,19?,20-,22+,23-,24-/m0/s1
InChIKeyIREFSJQSLOXPSN-WCJOOCFHSA-N
MW391.60 g/mol
LogP4.73
Rot. Bonds4

About 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid

4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid (PubChem CID 155085110) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid
PubChem CID155085110
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid
SMILESC[C@]12CCCC3[C@](N)(C1CC[C@@H]2CCCC(=O)O)[C@@H](O)C[C@@H]1CCCC[C@]31C
InChIInChI=1S/C24H41NO3/c1-22-14-6-9-18-23(2)13-4-3-7-17(23)15-20(26)24(18,25)19(22)12-11-16(22)8-5-10-21(27)28/h16-20,26H,3-15,25H2,1-2H3,(H,27,28)/t16-,17-,18?,19?,20-,22+,23-,24-/m0/s1
InChIKeyIREFSJQSLOXPSN-WCJOOCFHSA-N
XLogP4.73
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid?
The IUPAC name of 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid (CID 155085110) is 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid.
What is the SMILES notation for 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid?
The canonical SMILES for 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid is C[C@]12CCCC3[C@](N)(C1CC[C@@H]2CCCC(=O)O)[C@@H](O)C[C@@H]1CCCC[C@]31C.
What is the InChIKey of 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid?
The InChIKey is IREFSJQSLOXPSN-WCJOOCFHSA-N. The full InChI is InChI=1S/C24H41NO3/c1-22-14-6-9-18-23(2)13-4-3-7-17(23)15-20(26)24(18,25)19(22)12-11-16(22)8-5-10-21(27)28/h16-20,26H,3-15,25H2,1-2H3,(H,27,28)/t16-,17-,18?,19?,20-,22+,23-,24-/m0/s1.
What are the key properties of 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid?
4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid has a molecular weight of 391.60 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid is sourced from PubChem (CID 155085110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).