(3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol

C21H17NO — CID 58743322

IUPAC(3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C[C@H](O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C21H17NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(22)19(3)5-2/h18-21,23H,1,5,22H2,2-3H3/t19-,20-,21-/m0/s1
InChIKeyFJFITFPBRSZWEX-ACRUOGEOSA-N
MW299.37 g/mol
LogP2.92
Rot. Bonds4

About (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol

(3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol (PubChem CID 58743322) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol.

Molecular Properties

Compound Name(3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol
PubChem CID58743322
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name(3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C[C@H](O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C21H17NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(22)19(3)5-2/h18-21,23H,1,5,22H2,2-3H3/t19-,20-,21-/m0/s1
InChIKeyFJFITFPBRSZWEX-ACRUOGEOSA-N
XLogP2.92
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol?
The IUPAC name of (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol (CID 58743322) is (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol.
What is the SMILES notation for (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol?
The canonical SMILES for (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C[C@H](O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol?
The InChIKey is FJFITFPBRSZWEX-ACRUOGEOSA-N. The full InChI is InChI=1S/C21H17NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(22)19(3)5-2/h18-21,23H,1,5,22H2,2-3H3/t19-,20-,21-/m0/s1.
What are the key properties of (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol?
(3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol has a molecular weight of 299.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-amino-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-5-ol is sourced from PubChem (CID 58743322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).