(2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide

C31H53N3O3 — CID 23635383

IUPAC(2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CN
InChIInChI=1S/C31H53N3O3/c1-9-18(2)28(37)33-26-13-10-20-14-21-23(12-11-22(20)29(26,4)17-32)30(5)16-25(36)27(19(3)34(7)8)31(30,6)15-24(21)35/h10,18-19,21-23,25-27,36H,9,11-17,32H2,1-8H3,(H,33,37)/t18-,19-,21+,22+,23+,25+,26-,27-,29-,30-,31+/m0/s1
InChIKeyAUUQYFVHVIKAAD-JYEUPPAVSA-N
MW515.78 g/mol
LogP4.16
Rot. Bonds6

About (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide

(2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide (PubChem CID 23635383) has the molecular formula C31H53N3O3 and a molecular weight of 515.78 g/mol. Its IUPAC name is (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide
PubChem CID23635383
Molecular FormulaC31H53N3O3
Molecular Weight515.78 g/mol
Exact Mass515.41
IUPAC Name(2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CN
InChIInChI=1S/C31H53N3O3/c1-9-18(2)28(37)33-26-13-10-20-14-21-23(12-11-22(20)29(26,4)17-32)30(5)16-25(36)27(19(3)34(7)8)31(30,6)15-24(21)35/h10,18-19,21-23,25-27,36H,9,11-17,32H2,1-8H3,(H,33,37)/t18-,19-,21+,22+,23+,25+,26-,27-,29-,30-,31+/m0/s1
InChIKeyAUUQYFVHVIKAAD-JYEUPPAVSA-N
XLogP4.16
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.78
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide (CID 23635383) is (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide is CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CN.
What is the InChIKey of (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide?
The InChIKey is AUUQYFVHVIKAAD-JYEUPPAVSA-N. The full InChI is InChI=1S/C31H53N3O3/c1-9-18(2)28(37)33-26-13-10-20-14-21-23(12-11-22(20)29(26,4)17-32)30(5)16-25(36)27(19(3)34(7)8)31(30,6)15-24(21)35/h10,18-19,21-23,25-27,36H,9,11-17,32H2,1-8H3,(H,33,37)/t18-,19-,21+,22+,23+,25+,26-,27-,29-,30-,31+/m0/s1.
What are the key properties of (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide?
(2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide has a molecular weight of 515.78 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylbutanamide is sourced from PubChem (CID 23635383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).