2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide

C75H121N7O37PS- — CID 164744132

About 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide

2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide (PubChem CID 164744132) has the molecular formula C75H121N7O37PS- and a molecular weight of 1775.85 g/mol. Its IUPAC name is 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide
• PubChem CID: 164744132
• Molecular Formula: C75H121N7O37PS-
• Molecular Weight: 1775.85 g/mol
• Exact Mass: 1774.73
• IUPAC Name: 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide
• SMILES: COP([O-])(=S)OCC(=O)c1cc(OCC(=O)N(CC(=O)CCCOCCOC2CC(CO)C(O)C(O)C2NC(C)=O)CC(=O)NCCOCCCC2CC(CO)C(O)C(O)C2CC(C)=O)cc(OCC(=O)N(CC(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1
• InChI: InChI=1S/C75H122N7O37PS/c1-42(87)25-54-46(26-48(35-83)66(98)68(54)100)9-6-14-108-17-12-76-59(94)33-81(31-50(91)10-7-15-109-19-22-112-56-29-49(36-84)67(99)71(103)63(56)78-43(2)88)61(96)40-115-52-27-47(55(93)39-117-120(106,121)107-5)28-53(30-52)116-41-62(97)82(32-51(92)11-8-16-110-20-23-113-74-64(79-44(3)89)72(104)69(101)57(37-85)118-74)34-60(95)77-13-18-111-21-24-114-75-65(80-45(4)90)73(105)70(102)58(38-86)119-75/h27-28,30,46,48-49,54,56-58,63-75,83-86,98-105H,6-26,29,31-41H2,1-5H3,(H,76,94)(H,77,95)(H,78,88)(H,79,89)(H,80,90)(H,106,121)/p-1
• InChIKey: OWYKTVZVSQPMPM-UHFFFAOYSA-M
• XLogP: -8.20
• TPSA: 640.21 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 38
• Rotatable Bonds: 58
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.85
LogP ≤ 5	-8.20
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide?

The IUPAC name of 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide (CID 164744132) is 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide.

What is the SMILES notation for 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide?

The canonical SMILES for 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide is COP([O-])(=S)OCC(=O)c1cc(OCC(=O)N(CC(=O)CCCOCCOC2CC(CO)C(O)C(O)C2NC(C)=O)CC(=O)NCCOCCCC2CC(CO)C(O)C(O)C2CC(C)=O)cc(OCC(=O)N(CC(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1.

What is the InChIKey of 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide?

The InChIKey is OWYKTVZVSQPMPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C75H122N7O37PS/c1-42(87)25-54-46(26-48(35-83)66(98)68(54)100)9-6-14-108-17-12-76-59(94)33-81(31-50(91)10-7-15-109-19-22-112-56-29-49(36-84)67(99)71(103)63(56)78-43(2)88)61(96)40-115-52-27-47(55(93)39-117-120(106,121)107-5)28-53(30-52)116-41-62(97)82(32-51(92)11-8-16-110-20-23-113-74-64(79-44(3)89)72(104)69(101)57(37-85)118-74)34-60(95)77-13-18-111-21-24-114-75-65(80-45(4)90)73(105)70(102)58(38-86)119-75/h27-28,30,46,48-49,54,56-58,63-75,83-86,98-105H,6-26,29,31-41H2,1-5H3,(H,76,94)(H,77,95)(H,78,88)(H,79,89)(H,80,90)(H,106,121)/p-1.

What are the key properties of 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide?

2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide has a molecular weight of 1775.85 g/mol, XLogP of -8.20, 58 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]-2-oxopentyl]-[2-[3-[2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[5-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2-oxopentyl]amino]-2-oxoethoxy]-5-[2-[methoxy(oxido)phosphinothioyl]oxyacetyl]phenoxy]acetyl]amino]-N-[2-[3-[3,4-dihydroxy-5-(hydroxymethyl)-2-(2-oxopropyl)cyclohexyl]propoxy]ethyl]acetamide is sourced from PubChem (CID 164744132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).