2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate

C126H230O18 — CID 53354641

IUPAC2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOC[C@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COCCOC(=O)CCCCCCC/C=C\CCCCCCCC)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C126H230O18/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-119(127)137-105-103-133-115-117(135-107-109-139-121(129)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)125(143-113-111-141-123(131)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)126(144-114-112-142-124(132)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)118(136-108-110-140-122(130)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)116-134-104-106-138-120(128)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h49-60,117-118,125-126H,7-48,61-116H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/t117-,118+,125-,126-/m1/s1
InChIKeyLAIORVRDCREVSA-AMAZOXQHSA-N
MW2033.21 g/mol
LogP36.04
Rot. Bonds119

About 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate

2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate (PubChem CID 53354641) has the molecular formula C126H230O18 and a molecular weight of 2033.21 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate
PubChem CID53354641
Molecular FormulaC126H230O18
Molecular Weight2033.21 g/mol
Exact Mass2031.71
IUPAC Name2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOC[C@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COCCOC(=O)CCCCCCC/C=C\CCCCCCCC)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C126H230O18/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-119(127)137-105-103-133-115-117(135-107-109-139-121(129)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)125(143-113-111-141-123(131)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)126(144-114-112-142-124(132)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)118(136-108-110-140-122(130)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)116-134-104-106-138-120(128)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h49-60,117-118,125-126H,7-48,61-116H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/t117-,118+,125-,126-/m1/s1
InChIKeyLAIORVRDCREVSA-AMAZOXQHSA-N
XLogP36.04
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds119
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002033.21
LogP ≤ 536.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate (CID 53354641) is 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC[C@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COCCOC(=O)CCCCCCC/C=C\CCCCCCCC)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate?
The InChIKey is LAIORVRDCREVSA-AMAZOXQHSA-N. The full InChI is InChI=1S/C126H230O18/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-119(127)137-105-103-133-115-117(135-107-109-139-121(129)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)125(143-113-111-141-123(131)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)126(144-114-112-142-124(132)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)118(136-108-110-140-122(130)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)116-134-104-106-138-120(128)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h49-60,117-118,125-126H,7-48,61-116H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/t117-,118+,125-,126-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate?
2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate has a molecular weight of 2033.21 g/mol, XLogP of 36.04, 119 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 53354641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).