N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide

C30H49FN2O4 — CID 53305894

IUPACN-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(C)(C)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H49FN2O4/c1-17(33(7)8)23-18(35)13-27(5)20-10-9-19-26(4,16-34)21(32-24(37)25(2,3)31)11-12-29(19)15-30(20,29)22(36)14-28(23,27)6/h17-21,23,34-35H,9-16H2,1-8H3,(H,32,37)/t17-,18+,19-,20-,21-,23-,26-,27-,28+,29+,30+/m0/s1
InChIKeyAGGBTTFTHPSMJA-GIXSHYMKSA-N
MW520.73 g/mol
LogP3.73
Rot. Bonds5

About N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide

N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide (PubChem CID 53305894) has the molecular formula C30H49FN2O4 and a molecular weight of 520.73 g/mol. Its IUPAC name is N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide
PubChem CID53305894
Molecular FormulaC30H49FN2O4
Molecular Weight520.73 g/mol
Exact Mass520.37
IUPAC NameN-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(C)(C)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H49FN2O4/c1-17(33(7)8)23-18(35)13-27(5)20-10-9-19-26(4,16-34)21(32-24(37)25(2,3)31)11-12-29(19)15-30(20,29)22(36)14-28(23,27)6/h17-21,23,34-35H,9-16H2,1-8H3,(H,32,37)/t17-,18+,19-,20-,21-,23-,26-,27-,28+,29+,30+/m0/s1
InChIKeyAGGBTTFTHPSMJA-GIXSHYMKSA-N
XLogP3.73
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.73
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide (CID 53305894) is N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide is C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(C)(C)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C.
What is the InChIKey of N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide?
The InChIKey is AGGBTTFTHPSMJA-GIXSHYMKSA-N. The full InChI is InChI=1S/C30H49FN2O4/c1-17(33(7)8)23-18(35)13-27(5)20-10-9-19-26(4,16-34)21(32-24(37)25(2,3)31)11-12-29(19)15-30(20,29)22(36)14-28(23,27)6/h17-21,23,34-35H,9-16H2,1-8H3,(H,32,37)/t17-,18+,19-,20-,21-,23-,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide?
N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide has a molecular weight of 520.73 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 53305894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).