[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate

C40H62O10 — CID 170939082

About [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate

[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate (PubChem CID 170939082) has the molecular formula C40H62O10 and a molecular weight of 702.93 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate.

Molecular Properties

• Compound Name: [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate
• PubChem CID: 170939082
• Molecular Formula: C40H62O10
• Molecular Weight: 702.93 g/mol
• Exact Mass: 702.43
• IUPAC Name: [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate
• SMILES: C=C/C=C/C(=O)O[C@@H]1C[C@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]2OC)O[C@H](C(C)C)[C@H]1C
• InChI: InChI=1S/C40H62O10/c1-13-14-18-34(41)48-33-22-40(45,50-37(23(2)3)28(33)8)30(10)36(43)29(9)38-31(46-11)17-15-16-24(4)19-26(6)35(42)27(7)20-25(5)21-32(47-12)39(44)49-38/h13-18,20-21,23,26-31,33,35-38,42-43,45H,1,19,22H2,2-12H3/b17-15+,18-14+,24-16+,25-20+,32-21-/t26-,27+,28-,29-,30-,31-,33+,35-,36+,37+,38+,40+/m0/s1
• InChIKey: DYXDSVWSVLDTTR-MNDDEXCNSA-N
• XLogP: 5.99
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.93
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
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 [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate?

The IUPAC name of [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate (CID 170939082) is [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate.

What is the SMILES notation for [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate?

The canonical SMILES for [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate is C=C/C=C/C(=O)O[C@@H]1C[C@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]2OC)O[C@H](C(C)C)[C@H]1C.

What is the InChIKey of [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate?

The InChIKey is DYXDSVWSVLDTTR-MNDDEXCNSA-N. The full InChI is InChI=1S/C40H62O10/c1-13-14-18-34(41)48-33-22-40(45,50-37(23(2)3)28(33)8)30(10)36(43)29(9)38-31(46-11)17-15-16-24(4)19-26(6)35(42)27(7)20-25(5)21-32(47-12)39(44)49-38/h13-18,20-21,23,26-31,33,35-38,42-43,45H,1,19,22H2,2-12H3/b17-15+,18-14+,24-16+,25-20+,32-21-/t26-,27+,28-,29-,30-,31-,33+,35-,36+,37+,38+,40+/m0/s1.

What are the key properties of [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate?

[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate has a molecular weight of 702.93 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-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-4-yl] (2E)-penta-2,4-dienoate is sourced from PubChem (CID 170939082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).