[(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate

C112H200N8O30P2S — CID 173471624

About [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate

[(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 173471624) has the molecular formula C112H200N8O30P2S and a molecular weight of 2232.87 g/mol. Its IUPAC name is [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate
• PubChem CID: 173471624
• Molecular Formula: C112H200N8O30P2S
• Molecular Weight: 2232.87 g/mol
• Exact Mass: 2231.36
• IUPAC Name: [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)CCCCCC(=O)NCCCCCC(=O)N2C[C@H](OP(=O)(O)OCC3C[C@@H](O)CN3C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCO[C@@H]3OC(CO)C(O)[C@@H](O)C3NC(C)=O)CC(=O)CCCCOC3OC(CO)[C@H](O)[C@H](O)[C@@H]3NC(C)=O)CC2COP(O)(=S)OCCO)O1
• InChI: InChI=1S/C112H200N8O30P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-66-112(67-50-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)143-86-95(149-112)65-72-118(5)71-54-40-43-61-99(129)113-68-51-39-45-64-102(132)120-81-96(79-91(120)85-146-152(140,153)144-76-73-121)150-151(138,139)145-84-90-78-94(128)80-119(90)101(131)63-44-35-34-41-58-92(126)59-42-38-52-70-115-109(137)89(77-93(127)60-47-55-74-141-110-103(116-87(3)124)107(135)105(133)97(82-122)147-110)57-46-53-69-114-100(130)62-48-56-75-142-111-104(117-88(4)125)108(136)106(134)98(83-123)148-111/h14-17,20-23,89-91,94-98,103-108,110-111,121-123,128,133-136H,6-13,18-19,24-86H2,1-5H3,(H,113,129)(H,114,130)(H,115,137)(H,116,124)(H,117,125)(H,138,139)(H,140,153)/b16-14-,17-15-,22-20-,23-21-/t89-,90?,91?,94-,95?,96-,97?,98?,103+,104?,105+,106?,107-,108+,110?,111-,152?/m1/s1
• InChIKey: QQRBEKSUWYWYCT-OSLXJTCDSA-N
• XLogP: 14.08
• TPSA: 535.17 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 93
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2232.87
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate?

The IUPAC name of [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate (CID 173471624) is [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate.

What is the SMILES notation for [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate?

The canonical SMILES for [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)CCCCCC(=O)NCCCCCC(=O)N2C[C@H](OP(=O)(O)OCC3C[C@@H](O)CN3C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCO[C@@H]3OC(CO)C(O)[C@@H](O)C3NC(C)=O)CC(=O)CCCCOC3OC(CO)[C@H](O)[C@H](O)[C@@H]3NC(C)=O)CC2COP(O)(=S)OCCO)O1.

What is the InChIKey of [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate?

The InChIKey is QQRBEKSUWYWYCT-OSLXJTCDSA-N. The full InChI is InChI=1S/C112H200N8O30P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-66-112(67-50-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)143-86-95(149-112)65-72-118(5)71-54-40-43-61-99(129)113-68-51-39-45-64-102(132)120-81-96(79-91(120)85-146-152(140,153)144-76-73-121)150-151(138,139)145-84-90-78-94(128)80-119(90)101(131)63-44-35-34-41-58-92(126)59-42-38-52-70-115-109(137)89(77-93(127)60-47-55-74-141-110-103(116-87(3)124)107(135)105(133)97(82-122)147-110)57-46-53-69-114-100(130)62-48-56-75-142-111-104(117-88(4)125)108(136)106(134)98(83-123)148-111/h14-17,20-23,89-91,94-98,103-108,110-111,121-123,128,133-136H,6-13,18-19,24-86H2,1-5H3,(H,113,129)(H,114,130)(H,115,137)(H,116,124)(H,117,125)(H,138,139)(H,140,153)/b16-14-,17-15-,22-20-,23-21-/t89-,90?,91?,94-,95?,96-,97?,98?,103+,104?,105+,106?,107-,108+,110?,111-,152?/m1/s1.

What are the key properties of [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate?

[(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 2232.87 g/mol, XLogP of 14.08, 93 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(2R,4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 173471624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).