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

C110H196N8O30P2S — CID 161214698

About [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 161214698) has the molecular formula C110H196N8O30P2S and a molecular weight of 2204.82 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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate
• PubChem CID: 161214698
• Molecular Formula: C110H196N8O30P2S
• Molecular Weight: 2204.82 g/mol
• Exact Mass: 2203.33
• IUPAC Name: [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)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)CCCCOC3OC(CO)[C@H](O)[C@H](O)[C@@H]3NC(C)=O)CC(=O)CCCCOC3OC(CO)[C@H](O)[C@H](O)[C@@H]3NC(C)=O)C[C@H]2COP(O)(=S)OO)O1
• InChI: InChI=1S/C110H196N8O30P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-66-110(67-50-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)141-84-93(146-110)65-72-116(5)71-54-40-43-61-97(126)111-68-51-39-45-64-100(129)118-79-94(77-89(118)83-143-150(138,151)148-135)147-149(136,137)142-82-88-76-92(125)78-117(88)99(128)63-44-35-34-41-58-90(123)59-42-38-52-70-113-107(134)87(75-91(124)60-47-55-73-139-108-101(114-85(3)121)105(132)103(130)95(80-119)144-108)57-46-53-69-112-98(127)62-48-56-74-140-109-102(115-86(4)122)106(133)104(131)96(81-120)145-109/h14-17,20-23,87-89,92-96,101-106,108-109,119-120,125,130-133,135H,6-13,18-19,24-84H2,1-5H3,(H,111,126)(H,112,127)(H,113,134)(H,114,121)(H,115,122)(H,136,137)(H,138,151)/b16-14-,17-15-,22-20-,23-21-/t87-,88?,89+,92-,93?,94-,95?,96?,101+,102+,103+,104+,105-,106-,108?,109?,150?/m1/s1
• InChIKey: RRGMFLSKHCYKPJ-GEHMVSOZSA-N
• XLogP: 14.56
• TPSA: 535.17 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 91
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2204.82
LogP ≤ 5	14.56
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate (CID 161214698) is [(4R)-1-[13-[[(2R)-8-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[5-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)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)CCCCOC3OC(CO)[C@H](O)[C@H](O)[C@@H]3NC(C)=O)CC(=O)CCCCOC3OC(CO)[C@H](O)[C@H](O)[C@@H]3NC(C)=O)C[C@H]2COP(O)(=S)OO)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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate?

The InChIKey is RRGMFLSKHCYKPJ-GEHMVSOZSA-N. The full InChI is InChI=1S/C110H196N8O30P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-66-110(67-50-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)141-84-93(146-110)65-72-116(5)71-54-40-43-61-97(126)111-68-51-39-45-64-100(129)118-79-94(77-89(118)83-143-150(138,151)148-135)147-149(136,137)142-82-88-76-92(125)78-117(88)99(128)63-44-35-34-41-58-90(123)59-42-38-52-70-113-107(134)87(75-91(124)60-47-55-73-139-108-101(114-85(3)121)105(132)103(130)95(80-119)144-108)57-46-53-69-112-98(127)62-48-56-74-140-109-102(115-86(4)122)106(133)104(131)96(81-120)145-109/h14-17,20-23,87-89,92-96,101-106,108-109,119-120,125,130-133,135H,6-13,18-19,24-84H2,1-5H3,(H,111,126)(H,112,127)(H,113,134)(H,114,121)(H,115,122)(H,136,137)(H,138,151)/b16-14-,17-15-,22-20-,23-21-/t87-,88?,89+,92-,93?,94-,95?,96?,101+,102+,103+,104+,105-,106-,108?,109?,150?/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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 2204.82 g/mol, XLogP of 14.56, 91 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-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]-8-oxotridecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoylamino]hexanoyl]-5-[[hydroperoxy(hydroxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 161214698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).