[(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

C35H35NO10 — CID 44559242

About [(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

[(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 (PubChem CID 44559242) has the molecular formula C35H35NO10 and a molecular weight of 629.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 44559242
• Molecular Formula: C35H35NO10
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.23
• IUPAC Name: [(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
• SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)CO1)CC(=C)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)[C@@]3(CO3)[C@H]21
• InChI: InChI=1S/C35H35NO10/c1-18-14-23(44-33(41)34(3)16-42-34)25-19(2)31(39)46-29(25)26-22(18)15-24(35(26)17-43-35)45-32(40)28(37)27(20-10-6-4-7-11-20)36-30(38)21-12-8-5-9-13-21/h4-13,22-29,37H,1-2,14-17H2,3H3,(H,36,38)/t22-,23-,24-,25+,26-,27-,28+,29-,34+,35-/m0/s1
• InChIKey: ABXHFMLAKQYQPM-FYLKYWMUSA-N
• XLogP: 2.59
• TPSA: 153.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)CO1)CC(=C)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)[C@@]3(CO3)[C@H]21.

What is the InChIKey of [(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?

The InChIKey is ABXHFMLAKQYQPM-FYLKYWMUSA-N. The full InChI is InChI=1S/C35H35NO10/c1-18-14-23(44-33(41)34(3)16-42-34)25-19(2)31(39)46-29(25)26-22(18)15-24(35(26)17-43-35)45-32(40)28(37)27(20-10-6-4-7-11-20)36-30(38)21-12-8-5-9-13-21/h4-13,22-29,37H,1-2,14-17H2,3H3,(H,36,38)/t22-,23-,24-,25+,26-,27-,28+,29-,34+,35-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 629.66 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 44559242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).