1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea

C51H90N2O37S2 — CID 89139832

About 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea

1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea (PubChem CID 89139832) has the molecular formula C51H90N2O37S2 and a molecular weight of 1387.39 g/mol. Its IUPAC name is 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea
• PubChem CID: 89139832
• Molecular Formula: C51H90N2O37S2
• Molecular Weight: 1387.39 g/mol
• Exact Mass: 1386.47
• IUPAC Name: 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea
• SMILES: CO[C@H]1OC(CSCCNC(=S)NC(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)C(C)[C@H](O)C1O
• InChI: InChI=1S/C51H90N2O37S2/c1-15-22(87-43(77-2)33(70)23(15)60)11-92-4-3-52-50(91)53-51(12-78-44-37(74)30(67)40(19(8-57)84-44)88-47-34(71)27(64)24(61)16(5-54)81-47,13-79-45-38(75)31(68)41(20(9-58)85-45)89-48-35(72)28(65)25(62)17(6-55)82-48)14-80-46-39(76)32(69)42(21(10-59)86-46)90-49-36(73)29(66)26(63)18(7-56)83-49/h15-49,54-76H,3-14H2,1-2H3,(H2,52,53,91)/t15?,16?,17?,18?,19?,20?,21?,22?,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33?,34?,35?,36?,37?,38?,39?,40+,41+,42+,43-,44+,45+,46+,47-,48-,49-,51?/m0/s1
• InChIKey: VGAHLHHTDUQLFG-NMBIHYGNSA-N
• XLogP: -15.43
• TPSA: 618.57 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.39
LogP ≤ 5	-15.43
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	39

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-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea?

The IUPAC name of 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea (CID 89139832) is 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea.

What is the SMILES notation for 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea?

The canonical SMILES for 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea is CO[C@H]1OC(CSCCNC(=S)NC(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)C(C)[C@H](O)C1O.

What is the InChIKey of 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea?

The InChIKey is VGAHLHHTDUQLFG-NMBIHYGNSA-N. The full InChI is InChI=1S/C51H90N2O37S2/c1-15-22(87-43(77-2)33(70)23(15)60)11-92-4-3-52-50(91)53-51(12-78-44-37(74)30(67)40(19(8-57)84-44)88-47-34(71)27(64)24(61)16(5-54)81-47,13-79-45-38(75)31(68)41(20(9-58)85-45)89-48-35(72)28(65)25(62)17(6-55)82-48)14-80-46-39(76)32(69)42(21(10-59)86-46)90-49-36(73)29(66)26(63)18(7-56)83-49/h15-49,54-76H,3-14H2,1-2H3,(H2,52,53,91)/t15?,16?,17?,18?,19?,20?,21?,22?,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33?,34?,35?,36?,37?,38?,39?,40+,41+,42+,43-,44+,45+,46+,47-,48-,49-,51?/m0/s1.

What are the key properties of 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea?

1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea has a molecular weight of 1387.39 g/mol, XLogP of -15.43, 28 rotatable bonds, 25 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]propan-2-yl]-3-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 89139832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).