[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane

C99H155N3O33S10 — CID 159642002

About [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane

[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane (PubChem CID 159642002) has the molecular formula C99H155N3O33S10 and a molecular weight of 2235.99 g/mol. Its IUPAC name is [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane.

Molecular Properties

• Compound Name: [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane
• PubChem CID: 159642002
• Molecular Formula: C99H155N3O33S10
• Molecular Weight: 2235.99 g/mol
• Exact Mass: 2233.77
• IUPAC Name: [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane
• SMILES: C.C.CC(=O)OC1[C@H](OCCCCCNC(=O)OC(C)(C)C)OC(CO)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](C)C2C)[C@@H]1C.CC(=O)OC1[C@H](OCCCCCNC(=O)OC(C)(C)C)OC(COc2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](C)C2C)[C@@H]1C.NCCCCCO[C@@H]1OC(COc2ccccc2)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@H](O)C1O.S=S=S.S=S=S=S=S=S=S
• InChI: InChI=1S/C40H57NO11.C34H53NO11.C23H37NO11.2CH4.S7.S3/c1-25-26(2)36(48-32-24-46-37(51-33(25)32)29-17-11-8-12-18-29)50-34-27(3)35(47-28(4)42)38(49-31(34)23-45-30-19-13-9-14-20-30)44-22-16-10-15-21-41-39(43)52-40(5,6)7;1-20-21(2)30(43-26-19-40-31(45-27(20)26)24-14-10-8-11-15-24)44-28-22(3)29(41-23(4)37)32(42-25(28)18-36)39-17-13-9-12-16-35-33(38)46-34(5,6)7;24-9-5-2-6-10-31-22-20(30)18(28)21(15(34-22)12-32-13-7-3-1-4-8-13)35-23-19(29)17(27)16(26)14(11-25)33-23;;;1-3-5-7-6-4-2;1-3-2/h8-9,11-14,17-20,25-27,31-38H,10,15-16,21-24H2,1-7H3,(H,41,43);8,10-11,14-15,20-22,25-32,36H,9,12-13,16-19H2,1-7H3,(H,35,38);1,3-4,7-8,14-23,25-30H,2,5-6,9-12,24H2;2*1H4;;/t25-,26?,27+,31?,32?,33-,34+,35?,36+,37?,38-;20-,21?,22+,25?,26?,27-,28+,29?,30+,31?,32-;14?,15?,16-,17?,18+,19?,20?,21+,22+,23-;;;;/m110..../s1
• InChIKey: MQMAHULMGPSRFB-HLKVBXCISA-N
• XLogP: 10.14
• TPSA: 463.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 38
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2235.99
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane?

The IUPAC name of [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane (CID 159642002) is [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane.

What is the SMILES notation for [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane?

The canonical SMILES for [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane is C.C.CC(=O)OC1[C@H](OCCCCCNC(=O)OC(C)(C)C)OC(CO)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](C)C2C)[C@@H]1C.CC(=O)OC1[C@H](OCCCCCNC(=O)OC(C)(C)C)OC(COc2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](C)C2C)[C@@H]1C.NCCCCCO[C@@H]1OC(COc2ccccc2)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@H](O)C1O.S=S=S.S=S=S=S=S=S=S.

What is the InChIKey of [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane?

The InChIKey is MQMAHULMGPSRFB-HLKVBXCISA-N. The full InChI is InChI=1S/C40H57NO11.C34H53NO11.C23H37NO11.2CH4.S7.S3/c1-25-26(2)36(48-32-24-46-37(51-33(25)32)29-17-11-8-12-18-29)50-34-27(3)35(47-28(4)42)38(49-31(34)23-45-30-19-13-9-14-20-30)44-22-16-10-15-21-41-39(43)52-40(5,6)7;1-20-21(2)30(43-26-19-40-31(45-27(20)26)24-14-10-8-11-15-24)44-28-22(3)29(41-23(4)37)32(42-25(28)18-36)39-17-13-9-12-16-35-33(38)46-34(5,6)7;24-9-5-2-6-10-31-22-20(30)18(28)21(15(34-22)12-32-13-7-3-1-4-8-13)35-23-19(29)17(27)16(26)14(11-25)33-23;;;1-3-5-7-6-4-2;1-3-2/h8-9,11-14,17-20,25-27,31-38H,10,15-16,21-24H2,1-7H3,(H,41,43);8,10-11,14-15,20-22,25-32,36H,9,12-13,16-19H2,1-7H3,(H,35,38);1,3-4,7-8,14-23,25-30H,2,5-6,9-12,24H2;2*1H4;;/t25-,26?,27+,31?,32?,33-,34+,35?,36+,37?,38-;20-,21?,22+,25?,26?,27-,28+,29?,30+,31?,32-;14?,15?,16-,17?,18+,19?,20?,21+,22+,23-;;;;/m110..../s1.

What are the key properties of [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane?

[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane has a molecular weight of 2235.99 g/mol, XLogP of 10.14, 38 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-3-yl] acetate;[(2R,4S,5S)-5-[[(6R,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-(phenoxymethyl)oxan-3-yl] acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(phenoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(sulfanylidene)-λ4-sulfane;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;methane is sourced from PubChem (CID 159642002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).