[4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol

C25H46N2O — CID 154973652

IUPAC[4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol
SMILESC[C@]12CCCC3C(N)(CC[C@@H]4CCCC[C@]34C)C1CCC2CCCCNCO
InChIInChI=1S/C25H46N2O/c1-23-14-5-3-8-20(23)13-16-25(26)21(23)10-7-15-24(2)19(11-12-22(24)25)9-4-6-17-27-18-28/h19-22,27-28H,3-18,26H2,1-2H3/t19?,20-,21?,22?,23-,24+,25?/m0/s1
InChIKeyGJEABUPKOLBUFY-AESAIBPASA-N
MW390.66 g/mol
LogP5.22
Rot. Bonds6

About [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol

[4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol (PubChem CID 154973652) has the molecular formula C25H46N2O and a molecular weight of 390.66 g/mol. Its IUPAC name is [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol.

Molecular Properties

Compound Name[4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol
PubChem CID154973652
Molecular FormulaC25H46N2O
Molecular Weight390.66 g/mol
Exact Mass390.36
IUPAC Name[4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol
SMILESC[C@]12CCCC3C(N)(CC[C@@H]4CCCC[C@]34C)C1CCC2CCCCNCO
InChIInChI=1S/C25H46N2O/c1-23-14-5-3-8-20(23)13-16-25(26)21(23)10-7-15-24(2)19(11-12-22(24)25)9-4-6-17-27-18-28/h19-22,27-28H,3-18,26H2,1-2H3/t19?,20-,21?,22?,23-,24+,25?/m0/s1
InChIKeyGJEABUPKOLBUFY-AESAIBPASA-N
XLogP5.22
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol?
The IUPAC name of [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol (CID 154973652) is [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol.
What is the SMILES notation for [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol?
The canonical SMILES for [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol is C[C@]12CCCC3C(N)(CC[C@@H]4CCCC[C@]34C)C1CCC2CCCCNCO.
What is the InChIKey of [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol?
The InChIKey is GJEABUPKOLBUFY-AESAIBPASA-N. The full InChI is InChI=1S/C25H46N2O/c1-23-14-5-3-8-20(23)13-16-25(26)21(23)10-7-15-24(2)19(11-12-22(24)25)9-4-6-17-27-18-28/h19-22,27-28H,3-18,26H2,1-2H3/t19?,20-,21?,22?,23-,24+,25?/m0/s1.
What are the key properties of [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol?
[4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol has a molecular weight of 390.66 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6R,11S,16S)-1-amino-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butylamino]methanol is sourced from PubChem (CID 154973652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).