[(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate

C35H59NO6 — CID 59576700

IUPAC[(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)O[C@H]1CC2[C@]3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)CC32CC[C@H](O)C(C)(C)[C@H]12
InChIInChI=1S/C35H59NO6/c1-19(2)25(36)28(39)41-21-16-22-32(8)17-20(37)26(33(9)12-11-24(42-33)30(5,6)40)31(32,7)14-15-34(22)18-35(34)13-10-23(38)29(3,4)27(21)35/h19-27,37-38,40H,10-18,36H2,1-9H3/t20-,21-,22?,23-,24-,25?,26-,27-,31+,32-,33+,34-,35?/m0/s1
InChIKeyFEHVOLRJQYTESR-RKKDDEEDSA-N
MW589.86 g/mol
LogP4.97
Rot. Bonds5

About [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate

[(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate (PubChem CID 59576700) has the molecular formula C35H59NO6 and a molecular weight of 589.86 g/mol. Its IUPAC name is [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate
PubChem CID59576700
Molecular FormulaC35H59NO6
Molecular Weight589.86 g/mol
Exact Mass589.43
IUPAC Name[(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)O[C@H]1CC2[C@]3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)CC32CC[C@H](O)C(C)(C)[C@H]12
InChIInChI=1S/C35H59NO6/c1-19(2)25(36)28(39)41-21-16-22-32(8)17-20(37)26(33(9)12-11-24(42-33)30(5,6)40)31(32,7)14-15-34(22)18-35(34)13-10-23(38)29(3,4)27(21)35/h19-27,37-38,40H,10-18,36H2,1-9H3/t20-,21-,22?,23-,24-,25?,26-,27-,31+,32-,33+,34-,35?/m0/s1
InChIKeyFEHVOLRJQYTESR-RKKDDEEDSA-N
XLogP4.97
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.86
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate
CID 122663722
[(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate
CID 122433131
(1R,3R,6R,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 99639243
(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 154730564
(1S,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 59576676
[(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2R)-2-(chloroamino)-3-methylbutanoate
CID 89012830
[(1R,3R,6S,8S,9S,11S,12S,14R,15R,16R)-9-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 99568116
1-O-[6,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 91337208
7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 122436339
[(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate
CID 89011835
[(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59576682
[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90090085

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate?
The IUPAC name of [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate (CID 59576700) is [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)O[C@H]1CC2[C@]3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)CC32CC[C@H](O)C(C)(C)[C@H]12.
What is the InChIKey of [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate?
The InChIKey is FEHVOLRJQYTESR-RKKDDEEDSA-N. The full InChI is InChI=1S/C35H59NO6/c1-19(2)25(36)28(39)41-21-16-22-32(8)17-20(37)26(33(9)12-11-24(42-33)30(5,6)40)31(32,7)14-15-34(22)18-35(34)13-10-23(38)29(3,4)27(21)35/h19-27,37-38,40H,10-18,36H2,1-9H3/t20-,21-,22?,23-,24-,25?,26-,27-,31+,32-,33+,34-,35?/m0/s1.
What are the key properties of [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate?
[(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate has a molecular weight of 589.86 g/mol, XLogP of 4.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 59576700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).