(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane

C108H184N6O38S2 — CID 162100311

About (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane

(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane (PubChem CID 162100311) has the molecular formula C108H184N6O38S2 and a molecular weight of 2238.80 g/mol. Its IUPAC name is (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane.

Molecular Properties

• Compound Name: (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane
• PubChem CID: 162100311
• Molecular Formula: C108H184N6O38S2
• Molecular Weight: 2238.80 g/mol
• Exact Mass: 2237.21
• IUPAC Name: (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane
• SMILES: CC1[C@H](OCCCCC(=O)NCCCCC(CC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)C(=O)NCCCCCC(=O)CCCOC(C)(C)OCCCC(=O)CCN2C(=O)C=CC2=O)OC(CO)C(O)[C@@H]1O.CC1[C@H](OCCCCC(=O)NCCCC[C@H](CC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)C(=O)NCCCCCC(=O)CCCOC2(OCCCC(=O)CCN3C(=O)C=CC3=O)CCCC2)OC(CO)C(O)[C@@H]1O.S.S
• InChI: InChI=1S/C55H91N3O19.C53H89N3O19.2H2S/c1-37-48(67)50(69)43(35-59)76-53(37)72-30-12-6-18-42(63)34-39(16-5-11-27-56-45(64)21-7-13-31-73-54-38(2)49(68)51(70)44(36-60)77-54)52(71)57-28-10-3-4-17-40(61)19-14-32-74-55(25-8-9-26-55)75-33-15-20-41(62)24-29-58-46(65)22-23-47(58)66;1-35-46(65)48(67)41(33-57)74-51(35)70-28-12-8-18-40(61)32-37(16-7-11-25-54-43(62)21-9-13-29-71-52-36(2)47(66)49(68)42(34-58)75-52)50(69)55-26-10-5-6-17-38(59)19-14-30-72-53(3,4)73-31-15-20-39(60)24-27-56-44(63)22-23-45(56)64;;/h22-23,37-39,43-44,48-51,53-54,59-60,67-70H,3-21,24-36H2,1-2H3,(H,56,64)(H,57,71);22-23,35-37,41-42,46-49,51-52,57-58,65-68H,5-21,24-34H2,1-4H3,(H,54,62)(H,55,69);2*1H2/t37-,38?,39+,43?,44?,48?,49+,50-,51?,53+,54+;35-,36?,37?,41?,42?,46?,47+,48-,49?,51+,52+;;/m00../s1
• InChIKey: ZEUGGRXXGPUWTK-OGTSCEFHSA-N
• XLogP: 4.42
• TPSA: 647.10 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 82
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2238.80
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane?

The IUPAC name of (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane (CID 162100311) is (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane.

What is the SMILES notation for (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane?

The canonical SMILES for (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane is CC1[C@H](OCCCCC(=O)NCCCCC(CC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)C(=O)NCCCCCC(=O)CCCOC(C)(C)OCCCC(=O)CCN2C(=O)C=CC2=O)OC(CO)C(O)[C@@H]1O.CC1[C@H](OCCCCC(=O)NCCCC[C@H](CC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)C(=O)NCCCCCC(=O)CCCOC2(OCCCC(=O)CCN3C(=O)C=CC3=O)CCCC2)OC(CO)C(O)[C@@H]1O.S.S.

What is the InChIKey of (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane?

The InChIKey is ZEUGGRXXGPUWTK-OGTSCEFHSA-N. The full InChI is InChI=1S/C55H91N3O19.C53H89N3O19.2H2S/c1-37-48(67)50(69)43(35-59)76-53(37)72-30-12-6-18-42(63)34-39(16-5-11-27-56-45(64)21-7-13-31-73-54-38(2)49(68)51(70)44(36-60)77-54)52(71)57-28-10-3-4-17-40(61)19-14-32-74-55(25-8-9-26-55)75-33-15-20-41(62)24-29-58-46(65)22-23-47(58)66;1-35-46(65)48(67)41(33-57)74-51(35)70-28-12-8-18-40(61)32-37(16-7-11-25-54-43(62)21-9-13-29-71-52-36(2)47(66)49(68)42(34-58)75-52)50(69)55-26-10-5-6-17-38(59)19-14-30-72-53(3,4)73-31-15-20-39(60)24-27-56-44(63)22-23-45(56)64;;/h22-23,37-39,43-44,48-51,53-54,59-60,67-70H,3-21,24-36H2,1-2H3,(H,56,64)(H,57,71);22-23,35-37,41-42,46-49,51-52,57-58,65-68H,5-21,24-34H2,1-4H3,(H,54,62)(H,55,69);2*1H2/t37-,38?,39+,43?,44?,48?,49+,50-,51?,53+,54+;35-,36?,37?,41?,42?,46?,47+,48-,49?,51+,52+;;/m00../s1.

What are the key properties of (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane?

(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane has a molecular weight of 2238.80 g/mol, XLogP of 4.42, 82 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane is sourced from PubChem (CID 162100311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).