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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide

C30H43F7N2O4 — CID 53306053

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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
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(F)(C(F)(F)F)C(F)(F)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H43F7N2O4/c1-15(39(5)6)21-16(41)11-24(3)18-8-7-17-23(2,14-40)19(38-22(43)28(31,29(32,33)34)30(35,36)37)9-10-26(17)13-27(18,26)20(42)12-25(21,24)4/h15-19,21,40-41H,7-14H2,1-6H3,(H,38,43)/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27+/m0/s1
InChIKeyUYOWKFARRXBSTP-XKIIDDORSA-N
MW628.67 g/mol
LogP4.82
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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide

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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide (PubChem CID 53306053) has the molecular formula C30H43F7N2O4 and a molecular weight of 628.67 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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide.

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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
PubChem CID53306053
Molecular FormulaC30H43F7N2O4
Molecular Weight628.67 g/mol
Exact Mass628.31
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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
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(F)(C(F)(F)F)C(F)(F)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H43F7N2O4/c1-15(39(5)6)21-16(41)11-24(3)18-8-7-17-23(2,14-40)19(38-22(43)28(31,29(32,33)34)30(35,36)37)9-10-26(17)13-27(18,26)20(42)12-25(21,24)4/h15-19,21,40-41H,7-14H2,1-6H3,(H,38,43)/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27+/m0/s1
InChIKeyUYOWKFARRXBSTP-XKIIDDORSA-N
XLogP4.82
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.67
LogP ≤ 54.82
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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide 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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide?
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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide (CID 53306053) 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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide.
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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide?
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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide 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(F)(C(F)(F)F)C(F)(F)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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide?
The InChIKey is UYOWKFARRXBSTP-XKIIDDORSA-N. The full InChI is InChI=1S/C30H43F7N2O4/c1-15(39(5)6)21-16(41)11-24(3)18-8-7-17-23(2,14-40)19(38-22(43)28(31,29(32,33)34)30(35,36)37)9-10-26(17)13-27(18,26)20(42)12-25(21,24)4/h15-19,21,40-41H,7-14H2,1-6H3,(H,38,43)/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27+/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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide?
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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide has a molecular weight of 628.67 g/mol, XLogP of 4.82, 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]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 53306053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).