[(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate

C197H337N9O31 — CID 167579410

About [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate

[(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate (PubChem CID 167579410) has the molecular formula C197H337N9O31 and a molecular weight of 3327.89 g/mol. Its IUPAC name is [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate
• PubChem CID: 167579410
• Molecular Formula: C197H337N9O31
• Molecular Weight: 3327.89 g/mol
• Exact Mass: 3325.51
• IUPAC Name: [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(COC(=O)CCC(=O)NC(CCCCNC(=O)CCC(=O)OC[C@@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)C(=O)NCCCOCCOCCOCCOCCOCCCNC(=O)C(CCCCCC(=O)CCC(=O)OC[C@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCC(=O)OC[C@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C197H337N9O31/c1-9-17-25-33-41-49-57-65-73-80-88-96-104-112-120-133-159-231-195(222)178(204-183(210)142-127-116-108-100-92-84-77-69-61-53-45-37-29-21-13-5)171-235-189(216)150-146-181(208)198-153-131-130-140-176(202-187(214)148-152-191(218)237-173-180(206-185(212)144-129-118-110-102-94-86-79-71-63-55-47-39-31-23-15-7)197(224)233-161-135-122-114-106-98-90-82-75-67-59-51-43-35-27-19-11-3)193(220)200-155-137-157-226-163-165-228-167-169-229-168-166-227-164-162-225-156-136-154-199-192(219)175(201-186(213)147-151-190(217)236-172-179(205-184(211)143-128-117-109-101-93-85-78-70-62-54-46-38-30-22-14-6)196(223)232-160-134-121-113-105-97-89-81-74-66-58-50-42-34-26-18-10-2)139-125-123-124-138-174(207)145-149-188(215)234-170-177(194(221)230-158-132-119-111-103-95-87-72-64-56-48-40-32-24-16-8)203-182(209)141-126-115-107-99-91-83-76-68-60-52-44-36-28-20-12-4/h41-56,65-79,87,175-180H,9-40,57-64,80-86,88-173H2,1-8H3,(H,198,208)(H,199,219)(H,200,220)(H,201,213)(H,202,214)(H,203,209)(H,204,210)(H,205,211)(H,206,212)/b49-41-,50-42-,51-43-,52-44-,53-45-,54-46-,55-47-,56-48-,73-65-,74-66-,75-67-,76-68-,77-69-,78-70-,79-71-,87-72-/t175?,176?,177-,178+,179-,180?/m0/s1
• InChIKey: GZAADGDPYXQAFR-RTMSVKIOSA-N
• XLogP: 43.99
• TPSA: 535.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 177
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3327.89
LogP ≤ 5	43.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate?

The IUPAC name of [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate (CID 167579410) is [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate.

What is the SMILES notation for [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate?

The canonical SMILES for [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(COC(=O)CCC(=O)NC(CCCCNC(=O)CCC(=O)OC[C@@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)C(=O)NCCCOCCOCCOCCOCCOCCCNC(=O)C(CCCCCC(=O)CCC(=O)OC[C@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCC(=O)OC[C@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate?

The InChIKey is GZAADGDPYXQAFR-RTMSVKIOSA-N. The full InChI is InChI=1S/C197H337N9O31/c1-9-17-25-33-41-49-57-65-73-80-88-96-104-112-120-133-159-231-195(222)178(204-183(210)142-127-116-108-100-92-84-77-69-61-53-45-37-29-21-13-5)171-235-189(216)150-146-181(208)198-153-131-130-140-176(202-187(214)148-152-191(218)237-173-180(206-185(212)144-129-118-110-102-94-86-79-71-63-55-47-39-31-23-15-7)197(224)233-161-135-122-114-106-98-90-82-75-67-59-51-43-35-27-19-11-3)193(220)200-155-137-157-226-163-165-228-167-169-229-168-166-227-164-162-225-156-136-154-199-192(219)175(201-186(213)147-151-190(217)236-172-179(205-184(211)143-128-117-109-101-93-85-78-70-62-54-46-38-30-22-14-6)196(223)232-160-134-121-113-105-97-89-81-74-66-58-50-42-34-26-18-10-2)139-125-123-124-138-174(207)145-149-188(215)234-170-177(194(221)230-158-132-119-111-103-95-87-72-64-56-48-40-32-24-16-8)203-182(209)141-126-115-107-99-91-83-76-68-60-52-44-36-28-20-12-4/h41-56,65-79,87,175-180H,9-40,57-64,80-86,88-173H2,1-8H3,(H,198,208)(H,199,219)(H,200,220)(H,201,213)(H,202,214)(H,203,209)(H,204,210)(H,205,211)(H,206,212)/b49-41-,50-42-,51-43-,52-44-,53-45-,54-46-,55-47-,56-48-,73-65-,74-66-,75-67-,76-68-,77-69-,78-70-,79-71-,87-72-/t175?,176?,177-,178+,179-,180?/m0/s1.

What are the key properties of [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate?

[(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate has a molecular weight of 3327.89 g/mol, XLogP of 43.99, 177 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate is sourced from PubChem (CID 167579410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).