4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid

C35H57NO8 — CID 163604675

IUPAC4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)C4C[C@H](O)[C@H]5C(C)(C)C(OC(=O)C(N)CCC(=O)O)CC[C@@]56CC46CC[C@]23C)O1
InChIInChI=1S/C35H57NO8/c1-29(2)23(43-28(41)19(36)8-9-25(39)40)11-13-35-18-34(35)15-14-31(5)27(33(7)12-10-24(44-33)30(3,4)42)21(38)17-32(31,6)22(34)16-20(37)26(29)35/h19-24,26-27,37-38,42H,8-18,36H2,1-7H3,(H,39,40)/t19?,20-,21-,22?,23?,24-,26-,27-,31+,32-,33+,34?,35+/m0/s1
InChIKeyHASHIEPMZHIEAY-BQXGPTQZSA-N
MW619.84 g/mol
LogP4.18
Rot. Bonds7

About 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid

4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid (PubChem CID 163604675) has the molecular formula C35H57NO8 and a molecular weight of 619.84 g/mol. Its IUPAC name is 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid
PubChem CID163604675
Molecular FormulaC35H57NO8
Molecular Weight619.84 g/mol
Exact Mass619.41
IUPAC Name4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)C4C[C@H](O)[C@H]5C(C)(C)C(OC(=O)C(N)CCC(=O)O)CC[C@@]56CC46CC[C@]23C)O1
InChIInChI=1S/C35H57NO8/c1-29(2)23(43-28(41)19(36)8-9-25(39)40)11-13-35-18-34(35)15-14-31(5)27(33(7)12-10-24(44-33)30(3,4)42)21(38)17-32(31,6)22(34)16-20(37)26(29)35/h19-24,26-27,37-38,42H,8-18,36H2,1-7H3,(H,39,40)/t19?,20-,21-,22?,23?,24-,26-,27-,31+,32-,33+,34?,35+/m0/s1
InChIKeyHASHIEPMZHIEAY-BQXGPTQZSA-N
XLogP4.18
TPSA159.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.84
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

[(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
[(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
[(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,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
[(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
(2R,3R,4R,5R)-2-[[(1S,3R,6R,8R,9R,11R,12S,14S,15S,16R)-9,14-dihydroxy-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]oxy]oxane-3,4,5-triol
CID 124939390
(2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[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]oxy]oxane-3,4,5-triol
CID 118696045
[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 124507152
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;5-O-tert-butyl 1-O-[(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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 159239236
(2S,3S,4S,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12S,14S,15S,16R)-9,14-dihydroxy-15-[(2S,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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124901345

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid (CID 163604675) is 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid is CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)C4C[C@H](O)[C@H]5C(C)(C)C(OC(=O)C(N)CCC(=O)O)CC[C@@]56CC46CC[C@]23C)O1.
What is the InChIKey of 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid?
The InChIKey is HASHIEPMZHIEAY-BQXGPTQZSA-N. The full InChI is InChI=1S/C35H57NO8/c1-29(2)23(43-28(41)19(36)8-9-25(39)40)11-13-35-18-34(35)15-14-31(5)27(33(7)12-10-24(44-33)30(3,4)42)21(38)17-32(31,6)22(34)16-20(37)26(29)35/h19-24,26-27,37-38,42H,8-18,36H2,1-7H3,(H,39,40)/t19?,20-,21-,22?,23?,24-,26-,27-,31+,32-,33+,34?,35+/m0/s1.
What are the key properties of 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid?
4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid has a molecular weight of 619.84 g/mol, XLogP of 4.18, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-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]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 163604675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).