5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate

C65H99NO13S2 — CID 171853638

IUPAC5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCC(=O)OCC(C)(C)C(OC(=O)CCCC(=O)OCC(CCCCCC)OC(=O)CCCCC1CCSS1)C(=O)NCCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C65H99NO13S2/c1-6-9-12-15-16-18-29-49(28-17-13-10-7-2)45-74-57(67)37-26-39-59(69)77-48-65(4,5)63(64(73)66-43-41-60(70)76-47-56-54-34-23-21-32-52(54)53-33-22-24-35-55(53)56)79-62(72)40-27-38-58(68)75-46-50(30-19-14-11-8-3)78-61(71)36-25-20-31-51-42-44-80-81-51/h21-24,32-35,49-51,56,63H,6-20,25-31,36-48H2,1-5H3,(H,66,73)
InChIKeyZYMZFMVBCLQPED-UHFFFAOYSA-N
MW1166.63 g/mol
LogP14.69
Rot. Bonds45

About 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate

5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate (PubChem CID 171853638) has the molecular formula C65H99NO13S2 and a molecular weight of 1166.63 g/mol. Its IUPAC name is 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate.

Molecular Properties

Compound Name5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate
PubChem CID171853638
Molecular FormulaC65H99NO13S2
Molecular Weight1166.63 g/mol
Exact Mass1165.66
IUPAC Name5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCC(=O)OCC(C)(C)C(OC(=O)CCCC(=O)OCC(CCCCCC)OC(=O)CCCCC1CCSS1)C(=O)NCCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C65H99NO13S2/c1-6-9-12-15-16-18-29-49(28-17-13-10-7-2)45-74-57(67)37-26-39-59(69)77-48-65(4,5)63(64(73)66-43-41-60(70)76-47-56-54-34-23-21-32-52(54)53-33-22-24-35-55(53)56)79-62(72)40-27-38-58(68)75-46-50(30-19-14-11-8-3)78-61(71)36-25-20-31-51-42-44-80-81-51/h21-24,32-35,49-51,56,63H,6-20,25-31,36-48H2,1-5H3,(H,66,73)
InChIKeyZYMZFMVBCLQPED-UHFFFAOYSA-N
XLogP14.69
TPSA186.90 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.63
LogP ≤ 514.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate with MolForge

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Related Compounds

3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 171758209
5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate
CID 171758219
3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 175610319
1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
CID 102136371
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate
CID 89428020
[(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 172948556
[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101274225
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
(2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10485905
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10350902
3-nonyldithiolane;propyl hexanoate
CID 174853685

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate?
The IUPAC name of 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate (CID 171853638) is 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate.
What is the SMILES notation for 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate?
The canonical SMILES for 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCC(=O)OCC(C)(C)C(OC(=O)CCCC(=O)OCC(CCCCCC)OC(=O)CCCCC1CCSS1)C(=O)NCCC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate?
The InChIKey is ZYMZFMVBCLQPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H99NO13S2/c1-6-9-12-15-16-18-29-49(28-17-13-10-7-2)45-74-57(67)37-26-39-59(69)77-48-65(4,5)63(64(73)66-43-41-60(70)76-47-56-54-34-23-21-32-52(54)53-33-22-24-35-55(53)56)79-62(72)40-27-38-58(68)75-46-50(30-19-14-11-8-3)78-61(71)36-25-20-31-51-42-44-80-81-51/h21-24,32-35,49-51,56,63H,6-20,25-31,36-48H2,1-5H3,(H,66,73).
What are the key properties of 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate?
5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate has a molecular weight of 1166.63 g/mol, XLogP of 14.69, 45 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate is sourced from PubChem (CID 171853638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).