2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid

C62H101N7O36S3 — CID 153454691

About 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid

2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid (PubChem CID 153454691) has the molecular formula C62H101N7O36S3 and a molecular weight of 1616.70 g/mol. Its IUPAC name is 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid.

Molecular Properties

• Compound Name: 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid
• PubChem CID: 153454691
• Molecular Formula: C62H101N7O36S3
• Molecular Weight: 1616.70 g/mol
• Exact Mass: 1615.54
• IUPAC Name: 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid
• SMILES: O=C(O)C(CCNC(=S)OC[C@H]1O[C@@H](OCC2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)N1CCN(CCCNC(=S)OC[C@H]2C[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CCN(C(CCNC(=S)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O)Cc2cccc(n2)C1
• InChI: InChI=1S/C62H101N7O36S3/c70-35-24(15-29(36(71)42(35)77)95-19-30-37(72)43(78)48(83)55(92)101-30)18-98-60(106)63-7-2-10-67-11-13-68(27(53(88)89)5-8-64-61(107)99-22-33-40(75)46(81)51(86)58(104-33)96-20-31-38(73)44(79)49(84)56(93)102-31)16-25-3-1-4-26(66-25)17-69(14-12-67)28(54(90)91)6-9-65-62(108)100-23-34-41(76)47(82)52(87)59(105-34)97-21-32-39(74)45(80)50(85)57(94)103-32/h1,3-4,24,27-52,55-59,70-87,92-94H,2,5-23H2,(H,63,106)(H,64,107)(H,65,108)(H,88,89)(H,90,91)/t24-,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-,55-,56-,57-,58-,59-/m1/s1
• InChIKey: OFHWXTRLOYZVMP-ODUQGYIDSA-N
• XLogP: -13.71
• TPSA: 659.66 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 41
• Rotatable Bonds: 29
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.70
LogP ≤ 5	-13.71
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	41

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 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid?

The IUPAC name of 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid (CID 153454691) is 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid.

What is the SMILES notation for 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid?

The canonical SMILES for 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid is O=C(O)C(CCNC(=S)OC[C@H]1O[C@@H](OCC2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)N1CCN(CCCNC(=S)OC[C@H]2C[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CCN(C(CCNC(=S)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O)Cc2cccc(n2)C1.

What is the InChIKey of 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid?

The InChIKey is OFHWXTRLOYZVMP-ODUQGYIDSA-N. The full InChI is InChI=1S/C62H101N7O36S3/c70-35-24(15-29(36(71)42(35)77)95-19-30-37(72)43(78)48(83)55(92)101-30)18-98-60(106)63-7-2-10-67-11-13-68(27(53(88)89)5-8-64-61(107)99-22-33-40(75)46(81)51(86)58(104-33)96-20-31-38(73)44(79)49(84)56(93)102-31)16-25-3-1-4-26(66-25)17-69(14-12-67)28(54(90)91)6-9-65-62(108)100-23-34-41(76)47(82)52(87)59(105-34)97-21-32-39(74)45(80)50(85)57(94)103-32/h1,3-4,24,27-52,55-59,70-87,92-94H,2,5-23H2,(H,63,106)(H,64,107)(H,65,108)(H,88,89)(H,90,91)/t24-,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-,55-,56-,57-,58-,59-/m1/s1.

What are the key properties of 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid?

2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid has a molecular weight of 1616.70 g/mol, XLogP of -13.71, 29 rotatable bonds, 26 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid is sourced from PubChem (CID 153454691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).