[(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate

C26H36INO5 — CID 118301982

IUPAC[(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate
SMILESCC(C)C1(I)C[C@@H](NC(=O)CO)C(C)(O)[C@@H]2CC[C@@H](C)[C@H]2[C@@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H36INO5/c1-16(2)26(27)14-20(28-21(30)15-29)25(4,32)19-12-10-17(3)23(19)24(26)33-22(31)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,29,32H,10,12,14-15H2,1-4H3,(H,28,30)/b13-11+/t17-,19-,20-,23-,24+,25?,26?/m1/s1
InChIKeyYOJHMJGOGDTUFS-SJYWRWHFSA-N
MW569.48 g/mol
LogP3.74
Rot. Bonds6

About [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate

[(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 118301982) has the molecular formula C26H36INO5 and a molecular weight of 569.48 g/mol. Its IUPAC name is [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID118301982
Molecular FormulaC26H36INO5
Molecular Weight569.48 g/mol
Exact Mass569.16
IUPAC Name[(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate
SMILESCC(C)C1(I)C[C@@H](NC(=O)CO)C(C)(O)[C@@H]2CC[C@@H](C)[C@H]2[C@@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H36INO5/c1-16(2)26(27)14-20(28-21(30)15-29)25(4,32)19-12-10-17(3)23(19)24(26)33-22(31)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,29,32H,10,12,14-15H2,1-4H3,(H,28,30)/b13-11+/t17-,19-,20-,23-,24+,25?,26?/m1/s1
InChIKeyYOJHMJGOGDTUFS-SJYWRWHFSA-N
XLogP3.74
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1S,2R,5S,6S,7R,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
CID 162865883
[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate
CID 155815100
[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
CID 123175221
[8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate
CID 137401720
[(1S,2R,5R,6R,7S,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 123808620
(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate
CID 162953159
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
CID 73384877
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 99005028
[(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate
CID 162904169
(4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl) 3-phenylprop-2-enoate
CID 75110970
[(4aR,5R,6R,6aS,7R,10aS,11aR,11bR)-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 162812542

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate (CID 118301982) is [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate is CC(C)C1(I)C[C@@H](NC(=O)CO)C(C)(O)[C@@H]2CC[C@@H](C)[C@H]2[C@@H]1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is YOJHMJGOGDTUFS-SJYWRWHFSA-N. The full InChI is InChI=1S/C26H36INO5/c1-16(2)26(27)14-20(28-21(30)15-29)25(4,32)19-12-10-17(3)23(19)24(26)33-22(31)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,29,32H,10,12,14-15H2,1-4H3,(H,28,30)/b13-11+/t17-,19-,20-,23-,24+,25?,26?/m1/s1.
What are the key properties of [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate?
[(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 569.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 118301982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).