[5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane

C136H229N10O46P3 — CID 158749978

About [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane

[5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane (PubChem CID 158749978) has the molecular formula C136H229N10O46P3 and a molecular weight of 2833.27 g/mol. Its IUPAC name is [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane.

Molecular Properties

• Compound Name: [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane
• PubChem CID: 158749978
• Molecular Formula: C136H229N10O46P3
• Molecular Weight: 2833.27 g/mol
• Exact Mass: 2831.51
• IUPAC Name: [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane
• SMILES: CC.COCCN(CCOP(=O)(O)OCCN(COP(=O)(O)OCCN(CCO)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.[C-]#[N+]CCOP(OCCN(CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)CCCCCCC(=O)CCCCCOC1OC(COC(C)=O)C(C)C(C)C1NC(C)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C75H136N6O34P2.C59H87N4O12P.C2H6/c1-52(86)76-64-70(98)67(95)58(48-83)113-73(64)106-41-23-11-17-29-55(89)26-14-5-8-20-32-61(92)79(35-40-82)37-45-111-117(103,104)112-51-81(63(94)34-22-10-7-16-28-57(91)31-19-13-25-43-108-75-66(78-54(3)88)72(100)69(97)60(50-85)115-75)39-47-110-116(101,102)109-46-38-80(36-44-105-4)62(93)33-21-9-6-15-27-56(90)30-18-12-24-42-107-74-65(77-53(2)87)71(99)68(96)59(49-84)114-74;1-43(2)63(44(3)4)76(73-39-35-60-9)74-41-37-62(36-40-72-59(49-22-16-14-17-23-49,50-27-31-53(68-10)32-28-50)51-29-33-54(69-11)34-30-51)56(67)26-20-13-12-18-24-52(66)25-19-15-21-38-70-58-57(61-47(7)64)46(6)45(5)55(75-58)42-71-48(8)65;1-2/h58-60,64-75,82-85,95-100H,5-51H2,1-4H3,(H,76,86)(H,77,87)(H,78,88)(H,101,102)(H,103,104);14,16-17,22-23,27-34,43-46,55,57-58H,12-13,15,18-21,24-26,35-42H2,1-8,10-11H3,(H,61,64);1-2H3
• InChIKey: INIVBGPEQAZIGR-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 742.86 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 45
• Rotatable Bonds: 104
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2833.27
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane?

The IUPAC name of [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane (CID 158749978) is [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane.

What is the SMILES notation for [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane?

The canonical SMILES for [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane is CC.COCCN(CCOP(=O)(O)OCCN(COP(=O)(O)OCCN(CCO)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.[C-]#[N+]CCOP(OCCN(CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)CCCCCCC(=O)CCCCCOC1OC(COC(C)=O)C(C)C(C)C1NC(C)=O)N(C(C)C)C(C)C.

What is the InChIKey of [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane?

The InChIKey is INIVBGPEQAZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H136N6O34P2.C59H87N4O12P.C2H6/c1-52(86)76-64-70(98)67(95)58(48-83)113-73(64)106-41-23-11-17-29-55(89)26-14-5-8-20-32-61(92)79(35-40-82)37-45-111-117(103,104)112-51-81(63(94)34-22-10-7-16-28-57(91)31-19-13-25-43-108-75-66(78-54(3)88)72(100)69(97)60(50-85)115-75)39-47-110-116(101,102)109-46-38-80(36-44-105-4)62(93)33-21-9-6-15-27-56(90)30-18-12-24-42-107-74-65(77-53(2)87)71(99)68(96)59(49-84)114-74;1-43(2)63(44(3)4)76(73-39-35-60-9)74-41-37-62(36-40-72-59(49-22-16-14-17-23-49,50-27-31-53(68-10)32-28-50)51-29-33-54(69-11)34-30-51)56(67)26-20-13-12-18-24-52(66)25-19-15-21-38-70-58-57(61-47(7)64)46(6)45(5)55(75-58)42-71-48(8)65;1-2/h58-60,64-75,82-85,95-100H,5-51H2,1-4H3,(H,76,86)(H,77,87)(H,78,88)(H,101,102)(H,103,104);14,16-17,22-23,27-34,43-46,55,57-58H,12-13,15,18-21,24-26,35-42H2,1-8,10-11H3,(H,61,64);1-2H3.

What are the key properties of [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane?

[5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane has a molecular weight of 2833.27 g/mol, XLogP of 12.34, 104 rotatable bonds, 16 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[13-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethyl]amino]-6,13-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane is sourced from PubChem (CID 158749978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).