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

C33H62N6O13S2 — CID 163057907

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

1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea (PubChem CID 163057907) has the molecular formula C33H62N6O13S2 and a molecular weight of 815.02 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea
• PubChem CID: 163057907
• Molecular Formula: C33H62N6O13S2
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.38
• IUPAC Name: 1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea
• SMILES: CCCC1C(CNC(=S)NCCN(CCN)CCNC(=S)NCC2OC3OC4C(CO)OC(OCCCCC2C(O)C3O)C(O)C4O)OC(O)C(O)C1O
• InChI: InChI=1S/C33H62N6O13S2/c1-2-5-17-19(49-29(47)25(44)22(17)41)14-37-32(53)35-8-11-39(10-7-34)12-9-36-33(54)38-15-20-18-6-3-4-13-48-30-27(46)24(43)28(21(16-40)51-30)52-31(50-20)26(45)23(18)42/h17-31,40-47H,2-16,34H2,1H3,(H2,35,37,53)(H2,36,38,54)
• InChIKey: CFBKANRNROUZOL-UHFFFAOYSA-N
• XLogP: -4.88
• TPSA: 285.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea (CID 163057907) is 1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea.

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

The canonical SMILES for 1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea is CCCC1C(CNC(=S)NCCN(CCN)CCNC(=S)NCC2OC3OC4C(CO)OC(OCCCCC2C(O)C3O)C(O)C4O)OC(O)C(O)C1O.

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

The InChIKey is CFBKANRNROUZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N6O13S2/c1-2-5-17-19(49-29(47)25(44)22(17)41)14-37-32(53)35-8-11-39(10-7-34)12-9-36-33(54)38-15-20-18-6-3-4-13-48-30-27(46)24(43)28(21(16-40)51-30)52-31(50-20)26(45)23(18)42/h17-31,40-47H,2-16,34H2,1H3,(H2,35,37,53)(H2,36,38,54).

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

1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea has a molecular weight of 815.02 g/mol, XLogP of -4.88, 15 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-aminoethyl-[2-[[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]thiourea is sourced from PubChem (CID 163057907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).