[(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C31H35NO8 — CID 510202

IUPAC[(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESC[C@@]1(CO)C[C@H]2[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3
InChIInChI=1S/C31H35NO8/c1-30(17-33)13-21-23(15-30)31(2,38)14-20-22(16-39-28(20)36)26(21)40-29(37)25(34)24(18-9-5-3-6-10-18)32-27(35)19-11-7-4-8-12-19/h3-12,21,23-26,33-34,38H,13-17H2,1-2H3,(H,32,35)/t21-,23+,24+,25-,26-,30-,31+/m1/s1
InChIKeyCGXSHOCUOUQNBN-MOWIQJLBSA-N
MW549.62 g/mol
LogP2.46
Rot. Bonds7

About [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 510202) has the molecular formula C31H35NO8 and a molecular weight of 549.62 g/mol. Its IUPAC name is [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID510202
Molecular FormulaC31H35NO8
Molecular Weight549.62 g/mol
Exact Mass549.24
IUPAC Name[(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESC[C@@]1(CO)C[C@H]2[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3
InChIInChI=1S/C31H35NO8/c1-30(17-33)13-21-23(15-30)31(2,38)14-20-22(16-39-28(20)36)26(21)40-29(37)25(34)24(18-9-5-3-6-10-18)32-27(35)19-11-7-4-8-12-19/h3-12,21,23-26,33-34,38H,13-17H2,1-2H3,(H,32,35)/t21-,23+,24+,25-,26-,30-,31+/m1/s1
InChIKeyCGXSHOCUOUQNBN-MOWIQJLBSA-N
XLogP2.46
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate with MolForge

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Related Compounds

[(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate
CID 10417755
[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
CID 10605410
[(3aR,4S,6aR,8S,9S,9aS,9bS)-8-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2R)-2-methyloxirane-2-carboxylate
CID 44559242
[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
CID 71681213
[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
CID 71681365
[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-methoxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
CID 145957915
[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
CID 145972683
[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
CID 71681214
[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
CID 71681366
[(1R,2S,5R,10E,16E,20S,22S,23S)-2-acetyloxy-20-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-22-hydroxy-19,24,25,25-tetramethyl-17-oxo-4,8,15-trioxatetracyclo[14.7.1.118,22.02,5]pentacosa-10,16(24),18-trien-23-yl] benzoate
CID 145954002
[(1R,2S,5R,15E,19S,21S,22S)-2-acetyloxy-19-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-21-hydroxy-18,23,24,24-tetramethyl-16-oxo-4,8,14-trioxatetracyclo[13.7.1.117,21.02,5]tetracosa-15(23),17-dien-22-yl] benzoate
CID 145955078
[(1R,2S,5R,10Z,15E,19S,21S,22S)-2-acetyloxy-19-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-21-hydroxy-18,23,24,24-tetramethyl-16-oxo-4,8,14-trioxatetracyclo[13.7.1.117,21.02,5]tetracosa-10,15(23),17-trien-22-yl] benzoate
CID 145956181

Frequently Asked Questions

What is the IUPAC name of [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 510202) is [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is C[C@@]1(CO)C[C@H]2[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3.
What is the InChIKey of [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is CGXSHOCUOUQNBN-MOWIQJLBSA-N. The full InChI is InChI=1S/C31H35NO8/c1-30(17-33)13-21-23(15-30)31(2,38)14-20-22(16-39-28(20)36)26(21)40-29(37)25(34)24(18-9-5-3-6-10-18)32-27(35)19-11-7-4-8-12-19/h3-12,21,23-26,33-34,38H,13-17H2,1-2H3,(H,32,35)/t21-,23+,24+,25-,26-,30-,31+/m1/s1.
What are the key properties of [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
[(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 549.62 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 510202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).