(3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C46H67N5O7 — CID 59724832

About (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724832) has the molecular formula C46H67N5O7 and a molecular weight of 802.07 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59724832
• Molecular Formula: C46H67N5O7
• Molecular Weight: 802.07 g/mol
• Exact Mass: 801.50
• IUPAC Name: (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C=C(/C=C(\C=C\C(=O)N[C@@H](Cc1ccccc1)CN(C)C)c1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c1OC)N(C)CCO
• InChI: InChI=1S/C46H67N5O7/c1-29(50(8)20-21-52)22-33(18-19-41(55)47-36(27-49(6)7)23-32-14-11-10-12-15-32)37-17-13-16-34(44(37)57-9)26-51-43(42(31(3)54)40(28-53)58-51)45(56)48-39-25-35-24-38(30(39)2)46(35,4)5/h10-19,22,30-31,35-36,38-40,42-43,52-54H,1,20-21,23-28H2,2-9H3,(H,47,55)(H,48,56)/b19-18+,33-22+/t30-,31-,35-,36-,38-,39-,40-,42+,43-/m0/s1
• InChIKey: DOQQVRFNSLMROU-VMNNHIADSA-N
• XLogP: 4.02
• TPSA: 147.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	802.07
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724832) is (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C=C(/C=C(\C=C\C(=O)N[C@@H](Cc1ccccc1)CN(C)C)c1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c1OC)N(C)CCO.

What is the InChIKey of (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is DOQQVRFNSLMROU-VMNNHIADSA-N. The full InChI is InChI=1S/C46H67N5O7/c1-29(50(8)20-21-52)22-33(18-19-41(55)47-36(27-49(6)7)23-32-14-11-10-12-15-32)37-17-13-16-34(44(37)57-9)26-51-43(42(31(3)54)40(28-53)58-51)45(56)48-39-25-35-24-38(30(39)2)46(35,4)5/h10-19,22,30-31,35-36,38-40,42-43,52-54H,1,20-21,23-28H2,2-9H3,(H,47,55)(H,48,56)/b19-18+,33-22+/t30-,31-,35-,36-,38-,39-,40-,42+,43-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 802.07 g/mol, XLogP of 4.02, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[(3E,5E)-7-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).