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

C30H45F3N2O5 — CID 53306054

IUPAC[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@@H]1C[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@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C30H45F3N2O5/c1-16(35(6)7)23-18(40-17(2)37)12-26(4)20-9-8-19-25(3,15-36)21(34-24(39)30(31,32)33)10-11-28(19)14-29(20,28)22(38)13-27(23,26)5/h16,18-21,23,36H,8-15H2,1-7H3,(H,34,39)/t16-,18+,19-,20-,21-,23-,25-,26-,27+,28+,29+/m0/s1
InChIKeyZJQFDNKFRVKIFD-NSANSJIDSA-N
MW570.69 g/mol
LogP4.12
Rot. Bonds5

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

[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 53306054) has the molecular formula C30H45F3N2O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID53306054
Molecular FormulaC30H45F3N2O5
Molecular Weight570.69 g/mol
Exact Mass570.33
IUPAC Name[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@@H]1C[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@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C30H45F3N2O5/c1-16(35(6)7)23-18(40-17(2)37)12-26(4)20-9-8-19-25(3,15-36)21(34-24(39)30(31,32)33)10-11-28(19)14-29(20,28)22(38)13-27(23,26)5/h16,18-21,23,36H,8-15H2,1-7H3,(H,34,39)/t16-,18+,19-,20-,21-,23-,25-,26-,27+,28+,29+/m0/s1
InChIKeyZJQFDNKFRVKIFD-NSANSJIDSA-N
XLogP4.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The IUPAC name of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 53306054) is [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.
What is the SMILES notation for [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The canonical SMILES for [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@@H]1C[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@]2(C)[C@H]1[C@H](C)N(C)C.
What is the InChIKey of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is ZJQFDNKFRVKIFD-NSANSJIDSA-N. The full InChI is InChI=1S/C30H45F3N2O5/c1-16(35(6)7)23-18(40-17(2)37)12-26(4)20-9-8-19-25(3,15-36)21(34-24(39)30(31,32)33)10-11-28(19)14-29(20,28)22(38)13-27(23,26)5/h16,18-21,23,36H,8-15H2,1-7H3,(H,34,39)/t16-,18+,19-,20-,21-,23-,25-,26-,27+,28+,29+/m0/s1.
What are the key properties of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 570.69 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 53306054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).