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

C51H58O16 — CID 134940635

IUPACdimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESC=C=C([C@@H]1C[C@H](OCc2ccc(OC)cc2)[C@@]2(OCc3ccccc3)CC(OC)O[C@H]2O1)C1(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)C14)[C@@H]23
InChIInChI=1S/C51H58O16/c1-7-34(35-22-38(61-25-32-18-20-33(57-3)21-19-32)50(24-39(58-4)67-46(50)66-35)63-26-30-14-10-8-11-15-30)47(2)42(54)40-41-48(36(52)23-37(53)49(41,28-62-40)44(55)59-5)29-65-51(43(47)48,45(56)60-6)64-27-31-16-12-9-13-17-31/h8-21,35-41,43,46,52-53H,1,22-29H2,2-6H3/t35-,36-,37+,38-,39?,40+,41+,43?,46+,47?,48-,49-,50-,51-/m0/s1
InChIKeyJNEOUTCJMJPQMC-LMBGNCEESA-N
MW927.01 g/mol
LogP4.36
Rot. Bonds15

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

dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (PubChem CID 134940635) has the molecular formula C51H58O16 and a molecular weight of 927.01 g/mol. Its IUPAC name is dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
PubChem CID134940635
Molecular FormulaC51H58O16
Molecular Weight927.01 g/mol
Exact Mass926.37
IUPAC Namedimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESC=C=C([C@@H]1C[C@H](OCc2ccc(OC)cc2)[C@@]2(OCc3ccccc3)CC(OC)O[C@H]2O1)C1(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)C14)[C@@H]23
InChIInChI=1S/C51H58O16/c1-7-34(35-22-38(61-25-32-18-20-33(57-3)21-19-32)50(24-39(58-4)67-46(50)66-35)63-26-30-14-10-8-11-15-30)47(2)42(54)40-41-48(36(52)23-37(53)49(41,28-62-40)44(55)59-5)29-65-51(43(47)48,45(56)60-6)64-27-31-16-12-9-13-17-31/h8-21,35-41,43,46,52-53H,1,22-29H2,2-6H3/t35-,36-,37+,38-,39?,40+,41+,43?,46+,47?,48-,49-,50-,51-/m0/s1
InChIKeyJNEOUTCJMJPQMC-LMBGNCEESA-N
XLogP4.36
TPSA193.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.01
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-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,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (CID 134940635) is dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-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,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-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,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-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@@]2(OCc3ccccc3)CC(OC)O[C@H]2O1)C1(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)C14)[C@@H]23.
What is the InChIKey of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The InChIKey is JNEOUTCJMJPQMC-LMBGNCEESA-N. The full InChI is InChI=1S/C51H58O16/c1-7-34(35-22-38(61-25-32-18-20-33(57-3)21-19-32)50(24-39(58-4)67-46(50)66-35)63-26-30-14-10-8-11-15-30)47(2)42(54)40-41-48(36(52)23-37(53)49(41,28-62-40)44(55)59-5)29-65-51(43(47)48,45(56)60-6)64-27-31-16-12-9-13-17-31/h8-21,35-41,43,46,52-53H,1,22-29H2,2-6H3/t35-,36-,37+,38-,39?,40+,41+,43?,46+,47?,48-,49-,50-,51-/m0/s1.
What are the key properties of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-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 927.01 g/mol, XLogP of 4.36, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-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 134940635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).