[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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate

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-(2-methylbutan-2-yldisulfanyl)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/

C80H145N3O27S2 — CID 58468383

IUPAC[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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate

SMILESCCC(C)(C)SSCCOCCOCCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C

InChIInChI=1S/C80H145N3O27S2/c1-7-79(5,6)112-111-52-51-101-50-49-100-48-35-61(88)53-80(36-26-45-102-67(91)33-18-12-9-14-20-39-81-65(89)31-24-43-105-76-58(3)70(94)73(97)63(55-85)109-76,37-27-46-103-68(92)34-19-13-10-15-21-40-82-66(90)32-25-44-106-77-59(4)71(95)74(98)64(56-86)110-77)38-28-47-107-78(99)83-41-22-16-8-11-17-29-60(87)30-23-42-104-75-57(2)69(93)72(96)62(54-84)108-75/h57-59,62-64,69-77,84-86,93-98H,7-56H2,1-6H3,(H,81,89)(H,82,90)(H,83,99)

InChIKeyGKPNUAGUZQZHEN-UHFFFAOYSA-N

MW1645.17 g/mol

LogP7.52

Rot. Bonds68

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-(2-methylbutan-2-yldisulfanyl)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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate (PubChem CID 58468383) has the molecular formula C80H145N3O27S2 and a molecular weight of 1645.17 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-(2-methylbutan-2-yldisulfanyl)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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
PubChem CID	58468383
Molecular Formula	C80H145N3O27S2
Molecular Weight	1645.17 g/mol
Exact Mass	1643.95
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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
SMILES	CCC(C)(C)SSCCOCCOCCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C
InChI	InChI=1S/C80H145N3O27S2/c1-7-79(5,6)112-111-52-51-101-50-49-100-48-35-61(88)53-80(36-26-45-102-67(91)33-18-12-9-14-20-39-81-65(89)31-24-43-105-76-58(3)70(94)73(97)63(55-85)109-76,37-27-46-103-68(92)34-19-13-10-15-21-40-82-66(90)32-25-44-106-77-59(4)71(95)74(98)64(56-86)110-77)38-28-47-107-78(99)83-41-22-16-8-11-17-29-60(87)30-23-42-104-75-57(2)69(93)72(96)62(54-84)108-75/h57-59,62-64,69-77,84-86,93-98H,7-56H2,1-6H3,(H,81,89)(H,82,90)(H,83,99)
InChIKey	GKPNUAGUZQZHEN-UHFFFAOYSA-N
XLogP	7.52
TPSA	439.18 Å²
H-Bond Donors	12
H-Bond Acceptors	29
Rotatable Bonds	68
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1645.17
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate with MolForge

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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-(2-methylbutan-2-yldisulfanyl)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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate (CID 58468383) 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-(2-methylbutan-2-yldisulfanyl)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-(2-methylbutan-2-yldisulfanyl)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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate is CCC(C)(C)SSCCOCCOCCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C.

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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?

The InChIKey is GKPNUAGUZQZHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H145N3O27S2/c1-7-79(5,6)112-111-52-51-101-50-49-100-48-35-61(88)53-80(36-26-45-102-67(91)33-18-12-9-14-20-39-81-65(89)31-24-43-105-76-58(3)70(94)73(97)63(55-85)109-76,37-27-46-103-68(92)34-19-13-10-15-21-40-82-66(90)32-25-44-106-77-59(4)71(95)74(98)64(56-86)110-77)38-28-47-107-78(99)83-41-22-16-8-11-17-29-60(87)30-23-42-104-75-57(2)69(93)72(96)62(54-84)108-75/h57-59,62-64,69-77,84-86,93-98H,7-56H2,1-6H3,(H,81,89)(H,82,90)(H,83,99).

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-(2-methylbutan-2-yldisulfanyl)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-(2-methylbutan-2-yldisulfanyl)ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate is sourced from PubChem (CID 58468383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).