[(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate

C44H65NO13 — CID 163193868

About [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate

[(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate (PubChem CID 163193868) has the molecular formula C44H65NO13 and a molecular weight of 816.00 g/mol. Its IUPAC name is [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
• PubChem CID: 163193868
• Molecular Formula: C44H65NO13
• Molecular Weight: 816.00 g/mol
• Exact Mass: 815.45
• IUPAC Name: [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
• SMILES: CO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@]2(OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)C[C@H](O)[C@@H](C)[C@H](C(C)C)O2)OC1=O
• InChI: InChI=1S/C44H65NO13/c1-23(2)41-28(7)33(48)22-44(58-41,57-37(50)18-17-36(49)45-38-31(46)15-16-32(38)47)30(9)40(52)29(8)42-34(54-10)14-12-13-24(3)19-26(5)39(51)27(6)20-25(4)21-35(55-11)43(53)56-42/h12-14,17-18,20-21,23,26-30,33-34,39-42,46,48,51-52H,15-16,19,22H2,1-11H3,(H,45,49)/b14-12+,18-17+,24-13+,25-20+,35-21+/t26-,27+,28+,29-,30-,33-,34-,39+,40+,41-,42?,44-/m0/s1
• InChIKey: VQEWUOAWZLINPO-TWUHEXEZSA-N
• XLogP: 5.05
• TPSA: 207.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.00
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate?

The IUPAC name of [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate (CID 163193868) is [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate.

What is the SMILES notation for [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate?

The canonical SMILES for [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate is CO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@]2(OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)C[C@H](O)[C@@H](C)[C@H](C(C)C)O2)OC1=O.

What is the InChIKey of [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate?

The InChIKey is VQEWUOAWZLINPO-TWUHEXEZSA-N. The full InChI is InChI=1S/C44H65NO13/c1-23(2)41-28(7)33(48)22-44(58-41,57-37(50)18-17-36(49)45-38-31(46)15-16-32(38)47)30(9)40(52)29(8)42-34(54-10)14-12-13-24(3)19-26(5)39(51)27(6)20-25(4)21-35(55-11)43(53)56-42/h12-14,17-18,20-21,23,26-30,33-34,39-42,46,48,51-52H,15-16,19,22H2,1-11H3,(H,45,49)/b14-12+,18-17+,24-13+,25-20+,35-21+/t26-,27+,28+,29-,30-,33-,34-,39+,40+,41-,42?,44-/m0/s1.

What are the key properties of [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate?

[(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate has a molecular weight of 816.00 g/mol, XLogP of 5.05, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 163193868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).