1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea

C37H65N5O18S2 — CID 157239103

About 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea

1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea (PubChem CID 157239103) has the molecular formula C37H65N5O18S2 and a molecular weight of 932.08 g/mol. Its IUPAC name is 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea
• PubChem CID: 157239103
• Molecular Formula: C37H65N5O18S2
• Molecular Weight: 932.08 g/mol
• Exact Mass: 931.38
• IUPAC Name: 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea
• SMILES: CN(CNC(=S)NCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@H](O)C2O)C(O)[C@H]3O)CNC(=S)NCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@H](O)C2O)C(O)[C@H]3O
• InChI: InChI=1S/C37H65N5O18S2/c1-42(14-40-36(61)38-10-18-16-6-2-4-8-53-32-28(51)24(47)30(20(12-43)57-32)59-34(55-18)26(49)22(16)45)15-41-37(62)39-11-19-17-7-3-5-9-54-33-29(52)25(48)31(21(13-44)58-33)60-35(56-19)27(50)23(17)46/h16-35,43-52H,2-15H2,1H3,(H2,38,40,61)(H2,39,41,62)/t16?,17?,18?,19?,20?,21?,22-,23-,24+,25+,26?,27?,28?,29?,30?,31?,32-,33-,34+,35+/m0/s1
• InChIKey: AUZMIFZQWVQCAS-UISINOGHSA-N
• XLogP: -6.06
• TPSA: 327.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.08
LogP ≤ 5	-6.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea?

The IUPAC name of 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea (CID 157239103) is 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea.

What is the SMILES notation for 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea?

The canonical SMILES for 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea is CN(CNC(=S)NCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@H](O)C2O)C(O)[C@H]3O)CNC(=S)NCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@H](O)C2O)C(O)[C@H]3O.

What is the InChIKey of 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea?

The InChIKey is AUZMIFZQWVQCAS-UISINOGHSA-N. The full InChI is InChI=1S/C37H65N5O18S2/c1-42(14-40-36(61)38-10-18-16-6-2-4-8-53-32-28(51)24(47)30(20(12-43)57-32)59-34(55-18)26(49)22(16)45)15-41-37(62)39-11-19-17-7-3-5-9-54-33-29(52)25(48)31(21(13-44)58-33)60-35(56-19)27(50)23(17)46/h16-35,43-52H,2-15H2,1H3,(H2,38,40,61)(H2,39,41,62)/t16?,17?,18?,19?,20?,21?,22-,23-,24+,25+,26?,27?,28?,29?,30?,31?,32-,33-,34+,35+/m0/s1.

What are the key properties of 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea?

1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea has a molecular weight of 932.08 g/mol, XLogP of -6.06, 10 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea is sourced from PubChem (CID 157239103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).