[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate

[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate (PubChem CID 153246345) has the molecular formula C90H160N4O31S2 and a molecular weight of 1858.40 g/mol. Its IUPAC name is [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate.

Molecular Properties

Compound Name	[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
PubChem CID	153246345
Molecular Formula	C90H160N4O31S2
Molecular Weight	1858.40 g/mol
Exact Mass	1857.05
IUPAC Name	[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
SMILES	CO[C@H]1C[C@H](CO)N(C(=O)CCCCC(=O)CCCSSCCOCCOCCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2C)CCCOC(=O)NCCCCCCCC(=O)CCCOC2OC(CO)C(O)C(O)C2C)C1
InChI	InChI=1S/C90H160N4O31S2/c1-64-80(107)83(110)72(61-96)123-86(64)119-45-22-31-68(99)29-14-8-5-13-21-44-93-89(113)122-50-28-41-90(39-26-48-117-78(105)36-15-9-6-11-19-42-91-75(102)33-23-46-120-87-65(2)81(108)84(111)73(62-97)124-87,40-27-49-118-79(106)37-16-10-7-12-20-43-92-76(103)34-24-47-121-88-66(3)82(109)85(112)74(63-98)125-88)58-70(101)38-51-115-52-53-116-54-56-127-126-55-25-32-69(100)30-17-18-35-77(104)94-59-71(114-4)57-67(94)60-95/h64-67,71-74,80-88,95-98,107-112H,5-63H2,1-4H3,(H,91,102)(H,92,103)(H,93,113)/t64?,65?,66?,67-,71+,72?,73?,74?,80?,81?,82?,83?,84?,85?,86?,87?,88?,90?/m1/s1
InChIKey	MYLWSDBBTXSIRN-IPPQZOOBSA-N
XLogP	6.85
TPSA	506.02 Å²
H-Bond Donors	13
H-Bond Acceptors	33
Rotatable Bonds	77
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.40
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	13
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': 'disulphide', 'substructure': 'N/A'}

Analyze [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?

The IUPAC name of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate (CID 153246345) is [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate.

What is the SMILES notation for [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?

The canonical SMILES for [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate is CO[C@H]1C[C@H](CO)N(C(=O)CCCCC(=O)CCCSSCCOCCOCCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2C)CCCOC(=O)NCCCCCCCC(=O)CCCOC2OC(CO)C(O)C(O)C2C)C1.

What is the InChIKey of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?

The InChIKey is MYLWSDBBTXSIRN-IPPQZOOBSA-N. The full InChI is InChI=1S/C90H160N4O31S2/c1-64-80(107)83(110)72(61-96)123-86(64)119-45-22-31-68(99)29-14-8-5-13-21-44-93-89(113)122-50-28-41-90(39-26-48-117-78(105)36-15-9-6-11-19-42-91-75(102)33-23-46-120-87-65(2)81(108)84(111)73(62-97)124-87,40-27-49-118-79(106)37-16-10-7-12-20-43-92-76(103)34-24-47-121-88-66(3)82(109)85(112)74(63-98)125-88)58-70(101)38-51-115-52-53-116-54-56-127-126-55-25-32-69(100)30-17-18-35-77(104)94-59-71(114-4)57-67(94)60-95/h64-67,71-74,80-88,95-98,107-112H,5-63H2,1-4H3,(H,91,102)(H,92,103)(H,93,113)/t64?,65?,66?,67-,71+,72?,73?,74?,80?,81?,82?,83?,84?,85?,86?,87?,88?,90?/m1/s1.

What are the key properties of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?

Where does this data come from?

All data for [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate is sourced from PubChem (CID 153246345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).