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

C32H51FN2O5 — CID 53306055

IUPAC[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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(C)(C)F)CC[C@@]45C[C@]35C(=O)C[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C32H51FN2O5/c1-18(35(8)9)25-20(40-19(2)37)14-29(6)22-11-10-21-28(5,17-36)23(34-26(39)27(3,4)33)12-13-31(21)16-32(22,31)24(38)15-30(25,29)7/h18,20-23,25,36H,10-17H2,1-9H3,(H,34,39)/t18-,20+,21-,22-,23-,25-,28-,29-,30+,31+,32+/m0/s1
InChIKeyYDYTZCCVWURKMR-QMVFFCIWSA-N
MW562.77 g/mol
LogP4.30
Rot. Bonds6

About [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 53306055) has the molecular formula C32H51FN2O5 and a molecular weight of 562.77 g/mol. Its IUPAC name is [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID53306055
Molecular FormulaC32H51FN2O5
Molecular Weight562.77 g/mol
Exact Mass562.38
IUPAC Name[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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(C)(C)F)CC[C@@]45C[C@]35C(=O)C[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C32H51FN2O5/c1-18(35(8)9)25-20(40-19(2)37)14-29(6)22-11-10-21-28(5,17-36)23(34-26(39)27(3,4)33)12-13-31(21)16-32(22,31)24(38)15-30(25,29)7/h18,20-23,25,36H,10-17H2,1-9H3,(H,34,39)/t18-,20+,21-,22-,23-,25-,28-,29-,30+,31+,32+/m0/s1
InChIKeyYDYTZCCVWURKMR-QMVFFCIWSA-N
XLogP4.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.77
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 53306055) is [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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(C)(C)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]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is YDYTZCCVWURKMR-QMVFFCIWSA-N. The full InChI is InChI=1S/C32H51FN2O5/c1-18(35(8)9)25-20(40-19(2)37)14-29(6)22-11-10-21-28(5,17-36)23(34-26(39)27(3,4)33)12-13-31(21)16-32(22,31)24(38)15-30(25,29)7/h18,20-23,25,36H,10-17H2,1-9H3,(H,34,39)/t18-,20+,21-,22-,23-,25-,28-,29-,30+,31+,32+/m0/s1.
What are the key properties of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 562.77 g/mol, XLogP of 4.30, 6 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]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 53306055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).