N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide

C33H48N2O2 — CID 10323868

IUPACN-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)c5ccccc5)C4(C)C)CC3=CC[C@]12C)N(C)C
InChIInChI=1S/C33H48N2O2/c1-21(35(6)7)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(31(25,2)3)34-30(37)22-11-9-8-10-12-22/h8-13,17,21,25-29,36H,14-16,18-20H2,1-7H3,(H,34,37)/t21-,25+,26+,27+,28-,29-,32+,33-/m0/s1
InChIKeyYTVHPUYAJHHDPL-YWVLQBNOSA-N
MW504.76 g/mol
LogP6.23
Rot. Bonds4

About N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide

N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide (PubChem CID 10323868) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide.

Molecular Properties

Compound NameN-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide
PubChem CID10323868
Molecular FormulaC33H48N2O2
Molecular Weight504.76 g/mol
Exact Mass504.37
IUPAC NameN-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)c5ccccc5)C4(C)C)CC3=CC[C@]12C)N(C)C
InChIInChI=1S/C33H48N2O2/c1-21(35(6)7)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(31(25,2)3)34-30(37)22-11-9-8-10-12-22/h8-13,17,21,25-29,36H,14-16,18-20H2,1-7H3,(H,34,37)/t21-,25+,26+,27+,28-,29-,32+,33-/m0/s1
InChIKeyYTVHPUYAJHHDPL-YWVLQBNOSA-N
XLogP6.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide?
The IUPAC name of N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide (CID 10323868) is N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide.
What is the SMILES notation for N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide?
The canonical SMILES for N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide is C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)c5ccccc5)C4(C)C)CC3=CC[C@]12C)N(C)C.
What is the InChIKey of N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide?
The InChIKey is YTVHPUYAJHHDPL-YWVLQBNOSA-N. The full InChI is InChI=1S/C33H48N2O2/c1-21(35(6)7)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(31(25,2)3)34-30(37)22-11-9-8-10-12-22/h8-13,17,21,25-29,36H,14-16,18-20H2,1-7H3,(H,34,37)/t21-,25+,26+,27+,28-,29-,32+,33-/m0/s1.
What are the key properties of N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide?
N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide has a molecular weight of 504.76 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide is sourced from PubChem (CID 10323868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).