6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid

C100H185N5O22P2 — CID 59968042

About 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid

6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid (PubChem CID 59968042) has the molecular formula C100H185N5O22P2 and a molecular weight of 1871.54 g/mol. Its IUPAC name is 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid
• PubChem CID: 59968042
• Molecular Formula: C100H185N5O22P2
• Molecular Weight: 1871.54 g/mol
• Exact Mass: 1870.30
• IUPAC Name: 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid
• SMILES: CCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)C(Cc1ccc(OCCNC(=O)CCCCC(=O)O)cc1)C(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(O)CCC/C=C\CCCCCC)NC(O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C100H185N5O22P2/c1-7-13-19-25-29-33-35-39-41-47-53-62-94(107)104-87(82-119-76-71-90(59-51-45-23-17-11-5)126-97(111)65-55-49-43-37-31-27-21-15-9-3)84-124-128(115,116)122-79-74-102-99(113)92(81-86-67-69-89(70-68-86)121-78-73-101-93(106)61-57-58-64-96(109)110)100(114)103-75-80-123-129(117,118)125-85-88(105-95(108)63-54-48-42-40-36-34-30-26-20-14-8-2)83-120-77-72-91(60-52-46-24-18-12-6)127-98(112)66-56-50-44-38-32-28-22-16-10-4/h37-38,43-44,67-70,87-88,90-92,94,97,104,107,111H,7-36,39-42,45-66,71-85H2,1-6H3,(H,101,106)(H,102,113)(H,103,114)(H,105,108)(H,109,110)(H,115,116)(H,117,118)/b43-37-,44-38-
• InChIKey: NCRYDFXPHRXABP-XGAUYOCXSA-N
• XLogP: 22.19
• TPSA: 380.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 97
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.54
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid (CID 59968042) is 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid?

The canonical SMILES for 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid is CCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)C(Cc1ccc(OCCNC(=O)CCCCC(=O)O)cc1)C(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(O)CCC/C=C\CCCCCC)NC(O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.

What is the InChIKey of 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid?

The InChIKey is NCRYDFXPHRXABP-XGAUYOCXSA-N. The full InChI is InChI=1S/C100H185N5O22P2/c1-7-13-19-25-29-33-35-39-41-47-53-62-94(107)104-87(82-119-76-71-90(59-51-45-23-17-11-5)126-97(111)65-55-49-43-37-31-27-21-15-9-3)84-124-128(115,116)122-79-74-102-99(113)92(81-86-67-69-89(70-68-86)121-78-73-101-93(106)61-57-58-64-96(109)110)100(114)103-75-80-123-129(117,118)125-85-88(105-95(108)63-54-48-42-40-36-34-30-26-20-14-8-2)83-120-77-72-91(60-52-46-24-18-12-6)127-98(112)66-56-50-44-38-32-28-22-16-10-4/h37-38,43-44,67-70,87-88,90-92,94,97,104,107,111H,7-36,39-42,45-66,71-85H2,1-6H3,(H,101,106)(H,102,113)(H,103,114)(H,105,108)(H,109,110)(H,115,116)(H,117,118)/b43-37-,44-38-.

What are the key properties of 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid?

6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid has a molecular weight of 1871.54 g/mol, XLogP of 22.19, 97 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 59968042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).