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

C51H66O15S2Si — CID 134940637

About dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (PubChem CID 134940637) has the molecular formula C51H66O15S2Si and a molecular weight of 1011.29 g/mol. Its IUPAC name is dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
• PubChem CID: 134940637
• Molecular Formula: C51H66O15S2Si
• Molecular Weight: 1011.29 g/mol
• Exact Mass: 1010.36
• IUPAC Name: dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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](OC(=S)SC)[C@@]2(OCc3ccccc3)CC(OC)O[C@H]2O1)C1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@]4(CO[C@](OCc5ccccc5)(C(=O)OC)C14)[C@@H]23
• InChI: InChI=1S/C51H66O15S2Si/c1-12-32(33-23-36(64-45(67)68-9)50(25-37(56-6)65-44(50)63-33)60-26-30-19-15-13-16-20-30)47(5)40(53)38-39-48(29-62-51(41(47)48,43(55)58-8)61-27-31-21-17-14-18-22-31)34(52)24-35(66-69(10,11)46(2,3)4)49(39,28-59-38)42(54)57-7/h13-22,33-39,41,44,52H,1,23-29H2,2-11H3/t33-,34-,35+,36-,37?,38+,39+,41?,44+,47?,48-,49-,50-,51-/m0/s1
• InChIKey: SWBQSJKTQHQIPZ-NIEFSDMJSA-N
• XLogP: 6.83
• TPSA: 172.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.29
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (CID 134940637) is dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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](OC(=S)SC)[C@@]2(OCc3ccccc3)CC(OC)O[C@H]2O1)C1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)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-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?

The InChIKey is SWBQSJKTQHQIPZ-NIEFSDMJSA-N. The full InChI is InChI=1S/C51H66O15S2Si/c1-12-32(33-23-36(64-45(67)68-9)50(25-37(56-6)65-44(50)63-33)60-26-30-19-15-13-16-20-30)47(5)40(53)38-39-48(29-62-51(41(47)48,43(55)58-8)61-27-31-21-17-14-18-22-31)34(52)24-35(66-69(10,11)46(2,3)4)49(39,28-59-38)42(54)57-7/h13-22,33-39,41,44,52H,1,23-29H2,2-11H3/t33-,34-,35+,36-,37?,38+,39+,41?,44+,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-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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 1011.29 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 17 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-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-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 134940637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).