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

C33H37NO9 — CID 510201

IUPAC[(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC(=O)O[C@@H]1C2=C(C[C@](C)(O)[C@H]3C[C@](C)(COC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@H]13)C(=O)OC2
InChIInChI=1S/C33H37NO9/c1-19(35)43-28-23-14-32(2,16-25(23)33(3,40)15-22-24(28)17-41-30(22)38)18-42-31(39)27(36)26(20-10-6-4-7-11-20)34-29(37)21-12-8-5-9-13-21/h4-13,23,25-28,36,40H,14-18H2,1-3H3,(H,34,37)/t23-,25+,26+,27-,28+,32-,33+/m1/s1
InChIKeyIPBCJTQAYUJQIW-AYBVEWRISA-N
MW591.66 g/mol
LogP3.03
Rot. Bonds8

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

[(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 510201) has the molecular formula C33H37NO9 and a molecular weight of 591.66 g/mol. Its IUPAC name is [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID510201
Molecular FormulaC33H37NO9
Molecular Weight591.66 g/mol
Exact Mass591.25
IUPAC Name[(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC(=O)O[C@@H]1C2=C(C[C@](C)(O)[C@H]3C[C@](C)(COC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@H]13)C(=O)OC2
InChIInChI=1S/C33H37NO9/c1-19(35)43-28-23-14-32(2,16-25(23)33(3,40)15-22-24(28)17-41-30(22)38)18-42-31(39)27(36)26(20-10-6-4-7-11-20)34-29(37)21-12-8-5-9-13-21/h4-13,23,25-28,36,40H,14-18H2,1-3H3,(H,34,37)/t23-,25+,26+,27-,28+,32-,33+/m1/s1
InChIKeyIPBCJTQAYUJQIW-AYBVEWRISA-N
XLogP3.03
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (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
[(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate
CID 162893957
[(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

Frequently Asked Questions

What is the IUPAC name of [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 510201) is [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC(=O)O[C@@H]1C2=C(C[C@](C)(O)[C@H]3C[C@](C)(COC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@H]13)C(=O)OC2.
What is the InChIKey of [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is IPBCJTQAYUJQIW-AYBVEWRISA-N. The full InChI is InChI=1S/C33H37NO9/c1-19(35)43-28-23-14-32(2,16-25(23)33(3,40)15-22-24(28)17-41-30(22)38)18-42-31(39)27(36)26(20-10-6-4-7-11-20)34-29(37)21-12-8-5-9-13-21/h4-13,23,25-28,36,40H,14-18H2,1-3H3,(H,34,37)/t23-,25+,26+,27-,28+,32-,33+/m1/s1.
What are the key properties of [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
[(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 591.66 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 510201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).