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]-2,2,2-trifluoroacetamide

C28H43F3N2O4 — CID 53305893

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]-2,2,2-trifluoroacetamide
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)(F)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C28H43F3N2O4/c1-15(33(5)6)21-16(35)11-24(3)18-8-7-17-23(2,14-34)19(32-22(37)28(29,30)31)9-10-26(17)13-27(18,26)20(36)12-25(21,24)4/h15-19,21,34-35H,7-14H2,1-6H3,(H,32,37)/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27+/m0/s1
InChIKeyPUASGNWWDKYNCI-XKIIDDORSA-N
MW528.66 g/mol
LogP3.54
Rot. Bonds4

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]-2,2,2-trifluoroacetamide

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]-2,2,2-trifluoroacetamide (PubChem CID 53305893) has the molecular formula C28H43F3N2O4 and a molecular weight of 528.66 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]-2,2,2-trifluoroacetamide.

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]-2,2,2-trifluoroacetamide
PubChem CID53305893
Molecular FormulaC28H43F3N2O4
Molecular Weight528.66 g/mol
Exact Mass528.32
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]-2,2,2-trifluoroacetamide
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)(F)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C28H43F3N2O4/c1-15(33(5)6)21-16(35)11-24(3)18-8-7-17-23(2,14-34)19(32-22(37)28(29,30)31)9-10-26(17)13-27(18,26)20(36)12-25(21,24)4/h15-19,21,34-35H,7-14H2,1-6H3,(H,32,37)/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27+/m0/s1
InChIKeyPUASGNWWDKYNCI-XKIIDDORSA-N
XLogP3.54
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.54
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]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

(1R,3R,6R,7S,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one
CID 44435498
N-[(1R,3S,6S,7S,8R,11R,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 44435526
N-[(1R,3S,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 44435529
Amine, 25a
CID 23636005
(2S)-N-[(1R,3S,6S,7R,8R,11R,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadecanyl]-2-methylbutanamide
CID 44435531
N-[(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-methylpropanamide
CID 44435447
Oxazinane, 10
CID 23634875
N-[(6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxopentacyclo[9.7.0.0;{1,3}.0;{3,8}.0;{12,16}]octadecan-6-yl]-2-methylpropanamide
CID 23635000
Amine, 25b
CID 23635256
(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 54587283
N-3-isobutyrylcycloxobuxidine-F, 2
CID 21589093
9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 176895054

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]-2,2,2-trifluoroacetamide?
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]-2,2,2-trifluoroacetamide (CID 53305893) 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]-2,2,2-trifluoroacetamide.
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]-2,2,2-trifluoroacetamide?
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]-2,2,2-trifluoroacetamide 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)(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]-2,2,2-trifluoroacetamide?
The InChIKey is PUASGNWWDKYNCI-XKIIDDORSA-N. The full InChI is InChI=1S/C28H43F3N2O4/c1-15(33(5)6)21-16(35)11-24(3)18-8-7-17-23(2,14-34)19(32-22(37)28(29,30)31)9-10-26(17)13-27(18,26)20(36)12-25(21,24)4/h15-19,21,34-35H,7-14H2,1-6H3,(H,32,37)/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]-2,2,2-trifluoroacetamide?
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]-2,2,2-trifluoroacetamide has a molecular weight of 528.66 g/mol, XLogP of 3.54, 4 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 53305893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).