3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate

C170H317N3O31S — CID 155784376

About 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate

3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate (PubChem CID 155784376) has the molecular formula C170H317N3O31S and a molecular weight of 2931.46 g/mol. Its IUPAC name is 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate
• PubChem CID: 155784376
• Molecular Formula: C170H317N3O31S
• Molecular Weight: 2931.46 g/mol
• Exact Mass: 2929.30
• IUPAC Name: 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate
• SMILES: CCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(CC(C)(CC(C)(C)C(=O)OCC[NH+](C(C)C)C(C)C)C(=O)OCCCCCCCCCC)C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCCCCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCCN(C(C)C)C(C)C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)CC(C)(CC(C)(CC(C)(C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCN(C(C)C)C(C)C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC
• InChI: InChI=1S/C170H317N3O31S/c1-38-46-54-62-70-78-86-96-110-192-145(175)159(23,24)128-164(31,151(181)196-114-99-89-81-73-65-57-49-41-4)132-167(34,154(184)199-117-102-92-84-76-68-60-52-44-7)131-163(30,126-143(144(174)191-120-106-124-205(188,189)190)125-162(29,149(179)194-112-98-88-80-72-64-56-48-40-3)127-158(21,22)147(177)202-121-107-171(137(9)10)138(11)12)150(180)195-113-104-94-95-105-119-201-156(186)170(37,135-168(35,155(185)200-118-103-93-85-77-69-61-53-45-8)133-166(33,153(183)198-116-101-91-83-75-67-59-51-43-6)130-161(27,28)148(178)203-122-108-172(139(13)14)140(15)16)136-169(36,157(187)204-123-109-173(141(17)18)142(19)20)134-165(32,152(182)197-115-100-90-82-74-66-58-50-42-5)129-160(25,26)146(176)193-111-97-87-79-71-63-55-47-39-2/h137-143H,38-136H2,1-37H3,(H,188,189,190)
• InChIKey: VXYKWRUVMYFIDV-UHFFFAOYSA-N
• XLogP: 40.61
• TPSA: 436.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 136
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2931.46
LogP ≤ 5	40.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate?

The IUPAC name of 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate (CID 155784376) is 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate?

The canonical SMILES for 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate is CCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(CC(C)(CC(C)(C)C(=O)OCC[NH+](C(C)C)C(C)C)C(=O)OCCCCCCCCCC)C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCCCCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCCN(C(C)C)C(C)C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)CC(C)(CC(C)(CC(C)(C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCN(C(C)C)C(C)C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC.

What is the InChIKey of 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate?

The InChIKey is VXYKWRUVMYFIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C170H317N3O31S/c1-38-46-54-62-70-78-86-96-110-192-145(175)159(23,24)128-164(31,151(181)196-114-99-89-81-73-65-57-49-41-4)132-167(34,154(184)199-117-102-92-84-76-68-60-52-44-7)131-163(30,126-143(144(174)191-120-106-124-205(188,189)190)125-162(29,149(179)194-112-98-88-80-72-64-56-48-40-3)127-158(21,22)147(177)202-121-107-171(137(9)10)138(11)12)150(180)195-113-104-94-95-105-119-201-156(186)170(37,135-168(35,155(185)200-118-103-93-85-77-69-61-53-45-8)133-166(33,153(183)198-116-101-91-83-75-67-59-51-43-6)130-161(27,28)148(178)203-122-108-172(139(13)14)140(15)16)136-169(36,157(187)204-123-109-173(141(17)18)142(19)20)134-165(32,152(182)197-115-100-90-82-74-66-58-50-42-5)129-160(25,26)146(176)193-111-97-87-79-71-63-55-47-39-2/h137-143H,38-136H2,1-37H3,(H,188,189,190).

What are the key properties of 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate?

3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate has a molecular weight of 2931.46 g/mol, XLogP of 40.61, 136 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 155784376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).