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),2-dienyl]-2-methylpropanamide

C30H50N2O3 — CID 101280256

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),2-dienyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCC2=CC3=CC[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)CO
InChIInChI=1S/C30H50N2O3/c1-18(2)27(35)31-25-12-9-20-15-21-13-14-29(5)26(19(3)32(7)8)24(34)16-30(29,6)23(21)11-10-22(20)28(25,4)17-33/h13,15,18-19,22-26,33-34H,9-12,14,16-17H2,1-8H3,(H,31,35)/t19-,22+,23+,24+,25-,26-,28+,29+,30-/m0/s1
InChIKeyUOTXQKXSVCVMTM-OVCKVZAUSA-N
MW486.74 g/mol
LogP4.55
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),2-dienyl]-2-methylpropanamide

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),2-dienyl]-2-methylpropanamide (PubChem CID 101280256) has the molecular formula C30H50N2O3 and a molecular weight of 486.74 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),2-dienyl]-2-methylpropanamide.

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),2-dienyl]-2-methylpropanamide
PubChem CID101280256
Molecular FormulaC30H50N2O3
Molecular Weight486.74 g/mol
Exact Mass486.38
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),2-dienyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCC2=CC3=CC[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)CO
InChIInChI=1S/C30H50N2O3/c1-18(2)27(35)31-25-12-9-20-15-21-13-14-29(5)26(19(3)32(7)8)24(34)16-30(29,6)23(21)11-10-22(20)28(25,4)17-33/h13,15,18-19,22-26,33-34H,9-12,14,16-17H2,1-8H3,(H,31,35)/t19-,22+,23+,24+,25-,26-,28+,29+,30-/m0/s1
InChIKeyUOTXQKXSVCVMTM-OVCKVZAUSA-N
XLogP4.55
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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),2-dienyl]-2-methylpropanamide 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),2-dienyl]-2-methylpropanamide?
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),2-dienyl]-2-methylpropanamide (CID 101280256) 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),2-dienyl]-2-methylpropanamide.
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),2-dienyl]-2-methylpropanamide?
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),2-dienyl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1CCC2=CC3=CC[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)CO.
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),2-dienyl]-2-methylpropanamide?
The InChIKey is UOTXQKXSVCVMTM-OVCKVZAUSA-N. The full InChI is InChI=1S/C30H50N2O3/c1-18(2)27(35)31-25-12-9-20-15-21-13-14-29(5)26(19(3)32(7)8)24(34)16-30(29,6)23(21)11-10-22(20)28(25,4)17-33/h13,15,18-19,22-26,33-34H,9-12,14,16-17H2,1-8H3,(H,31,35)/t19-,22+,23+,24+,25-,26-,28+,29+,30-/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),2-dienyl]-2-methylpropanamide?
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),2-dienyl]-2-methylpropanamide has a molecular weight of 486.74 g/mol, XLogP of 4.55, 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),2-dienyl]-2-methylpropanamide is sourced from PubChem (CID 101280256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).