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

C33H48N2O3 — CID 14489114

IUPACN-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-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)[C@]4(C)CO)CC3=CC[C@]12C)N(C)C
InChIInChI=1S/C33H48N2O3/c1-21(35(5)6)29-27(37)19-33(4)26-14-13-25-23(18-24(26)16-17-32(29,33)3)12-15-28(31(25,2)20-36)34-30(38)22-10-8-7-9-11-22/h7-12,16,21,25-29,36-37H,13-15,17-20H2,1-6H3,(H,34,38)/t21-,25+,26+,27+,28-,29-,31+,32+,33-/m0/s1
InChIKeyPVEGKQKEKONFBW-BFKGGYRFSA-N
MW520.76 g/mol
LogP5.20
Rot. Bonds5

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

N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide (PubChem CID 14489114) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide.

Molecular Properties

Compound NameN-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide
PubChem CID14489114
Molecular FormulaC33H48N2O3
Molecular Weight520.76 g/mol
Exact Mass520.37
IUPAC NameN-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-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)[C@]4(C)CO)CC3=CC[C@]12C)N(C)C
InChIInChI=1S/C33H48N2O3/c1-21(35(5)6)29-27(37)19-33(4)26-14-13-25-23(18-24(26)16-17-32(29,33)3)12-15-28(31(25,2)20-36)34-30(38)22-10-8-7-9-11-22/h7-12,16,21,25-29,36-37H,13-15,17-20H2,1-6H3,(H,34,38)/t21-,25+,26+,27+,28-,29-,31+,32+,33-/m0/s1
InChIKeyPVEGKQKEKONFBW-BFKGGYRFSA-N
XLogP5.20
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-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,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide?
The IUPAC name of N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide (CID 14489114) is N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide.
What is the SMILES notation for N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide?
The canonical SMILES for N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-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)[C@]4(C)CO)CC3=CC[C@]12C)N(C)C.
What is the InChIKey of N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide?
The InChIKey is PVEGKQKEKONFBW-BFKGGYRFSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-21(35(5)6)29-27(37)19-33(4)26-14-13-25-23(18-24(26)16-17-32(29,33)3)12-15-28(31(25,2)20-36)34-30(38)22-10-8-7-9-11-22/h7-12,16,21,25-29,36-37H,13-15,17-20H2,1-6H3,(H,34,38)/t21-,25+,26+,27+,28-,29-,31+,32+,33-/m0/s1.
What are the key properties of N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide?
N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide has a molecular weight of 520.76 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide is sourced from PubChem (CID 14489114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).