dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

C42H50O14 — CID 11181879

About dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (PubChem CID 11181879) has the molecular formula C42H50O14 and a molecular weight of 778.85 g/mol. Its IUPAC name is dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
• PubChem CID: 11181879
• Molecular Formula: C42H50O14
• Molecular Weight: 778.85 g/mol
• Exact Mass: 778.32
• IUPAC Name: dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
• SMILES: C=C=C([C@@H]1C[C@@H](OCc2ccc(OC)cc2)C[C@@H](OC)O1)[C@]1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O)C[C@H](O)[C@@]4(CO[C@](OCc5ccccc5)(C(=O)OC)[C@@H]14)[C@@H]23
• InChI: InChI=1S/C42H50O14/c1-7-28(29-17-27(18-32(49-4)56-29)52-20-25-13-15-26(48-3)16-14-25)39(2)35(45)33-34-40(30(43)19-31(44)41(34,22-53-33)37(46)50-5)23-55-42(36(39)40,38(47)51-6)54-21-24-11-9-8-10-12-24/h8-16,27,29-34,36,43-44H,1,17-23H2,2-6H3/t27-,29+,30+,31-,32+,33-,34-,36+,39-,40+,41+,42+/m1/s1
• InChIKey: RPEBUQDPLYGUNL-RCKVHBGWSA-N
• XLogP: 3.05
• TPSA: 174.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.85
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?

The IUPAC name of dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (CID 11181879) is dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.

What is the SMILES notation for dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?

The canonical SMILES for dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is C=C=C([C@@H]1C[C@@H](OCc2ccc(OC)cc2)C[C@@H](OC)O1)[C@]1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O)C[C@H](O)[C@@]4(CO[C@](OCc5ccccc5)(C(=O)OC)[C@@H]14)[C@@H]23.

What is the InChIKey of dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?

The InChIKey is RPEBUQDPLYGUNL-RCKVHBGWSA-N. The full InChI is InChI=1S/C42H50O14/c1-7-28(29-17-27(18-32(49-4)56-29)52-20-25-13-15-26(48-3)16-14-25)39(2)35(45)33-34-40(30(43)19-31(44)41(34,22-53-33)37(46)50-5)23-55-42(36(39)40,38(47)51-6)54-21-24-11-9-8-10-12-24/h8-16,27,29-34,36,43-44H,1,17-23H2,2-6H3/t27-,29+,30+,31-,32+,33-,34-,36+,39-,40+,41+,42+/m1/s1.

What are the key properties of dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?

dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate has a molecular weight of 778.85 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is sourced from PubChem (CID 11181879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).