1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea

C66H118N2O42S5 — CID 89127846

About 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea

1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea (PubChem CID 89127846) has the molecular formula C66H118N2O42S5 and a molecular weight of 1771.98 g/mol. Its IUPAC name is 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea
• PubChem CID: 89127846
• Molecular Formula: C66H118N2O42S5
• Molecular Weight: 1771.98 g/mol
• Exact Mass: 1770.58
• IUPAC Name: 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea
• SMILES: C[C@@H]1C(CSCCNC(=S)NCC(COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)(COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)O[C@H](O[C@@H]2C(CO)O[C@H](O)C(O)[C@H]2O)C(O)[C@H]1O
• InChI: InChI=1S/C66H118N2O42S5/c1-25-33(103-58(46(88)34(25)76)107-53-29(16-72)99-57(95)45(87)41(53)83)20-112-12-5-67-65(111)68-21-66(22-96-6-2-9-113-62-50(92)42(84)54(30(17-73)104-62)108-59-47(89)38(80)35(77)26(13-69)100-59,23-97-7-3-10-114-63-51(93)43(85)55(31(18-74)105-63)109-60-48(90)39(81)36(78)27(14-70)101-60)24-98-8-4-11-115-64-52(94)44(86)56(32(19-75)106-64)110-61-49(91)40(82)37(79)28(15-71)102-61/h25-64,69-95H,2-24H2,1H3,(H2,67,68,111)/t25-,26?,27?,28?,29?,30?,31?,32?,33?,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57+,58-,59+,60+,61+,62+,63+,64+,66?/m1/s1
• InChIKey: ZMNCBSOILGOZFA-AEIMHLNTSA-N
• XLogP: -14.64
• TPSA: 708.72 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 47
• Rotatable Bonds: 43
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.98
LogP ≤ 5	-14.64
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea?

The IUPAC name of 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea (CID 89127846) is 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea.

What is the SMILES notation for 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea?

The canonical SMILES for 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea is C[C@@H]1C(CSCCNC(=S)NCC(COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)(COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)O[C@H](O[C@@H]2C(CO)O[C@H](O)C(O)[C@H]2O)C(O)[C@H]1O.

What is the InChIKey of 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea?

The InChIKey is ZMNCBSOILGOZFA-AEIMHLNTSA-N. The full InChI is InChI=1S/C66H118N2O42S5/c1-25-33(103-58(46(88)34(25)76)107-53-29(16-72)99-57(95)45(87)41(53)83)20-112-12-5-67-65(111)68-21-66(22-96-6-2-9-113-62-50(92)42(84)54(30(17-73)104-62)108-59-47(89)38(80)35(77)26(13-69)100-59,23-97-7-3-10-114-63-51(93)43(85)55(31(18-74)105-63)109-60-48(90)39(81)36(78)27(14-70)101-60)24-98-8-4-11-115-64-52(94)44(86)56(32(19-75)106-64)110-61-49(91)40(82)37(79)28(15-71)102-61/h25-64,69-95H,2-24H2,1H3,(H2,67,68,111)/t25-,26?,27?,28?,29?,30?,31?,32?,33?,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57+,58-,59+,60+,61+,62+,63+,64+,66?/m1/s1.

What are the key properties of 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea?

1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea has a molecular weight of 1771.98 g/mol, XLogP of -14.64, 43 rotatable bonds, 29 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 89127846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).