[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide

C39H56N2O8S — CID 158176978

IUPAC[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide
SMILESCC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCCCCCCCCCCCCCCC(=O)NCCCCCC=O)cc21.O=S(=O)=O
InChIInChI=1S/C39H56N2O5.O3S/c1-31(43)46-30-37-34-22-18-17-21-33(34)35-26-25-32(29-36(35)37)41-39(45)24-16-12-10-8-6-4-2-3-5-7-9-11-15-23-38(44)40-27-19-13-14-20-28-42;1-4(2)3/h17-18,21-22,25-26,28-29,37H,2-16,19-20,23-24,27,30H2,1H3,(H,40,44)(H,41,45);
InChIKeyFYCSAOFZITYXFD-UHFFFAOYSA-N
MW712.95 g/mol
LogP8.02
Rot. Bonds25

About [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide

[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide (PubChem CID 158176978) has the molecular formula C39H56N2O8S and a molecular weight of 712.95 g/mol. Its IUPAC name is [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide.

Molecular Properties

Compound Name[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide
PubChem CID158176978
Molecular FormulaC39H56N2O8S
Molecular Weight712.95 g/mol
Exact Mass712.38
IUPAC Name[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide
SMILESCC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCCCCCCCCCCCCCCC(=O)NCCCCCC=O)cc21.O=S(=O)=O
InChIInChI=1S/C39H56N2O5.O3S/c1-31(43)46-30-37-34-22-18-17-21-33(34)35-26-25-32(29-36(35)37)41-39(45)24-16-12-10-8-6-4-2-3-5-7-9-11-15-23-38(44)40-27-19-13-14-20-28-42;1-4(2)3/h17-18,21-22,25-26,28-29,37H,2-16,19-20,23-24,27,30H2,1H3,(H,40,44)(H,41,45);
InChIKeyFYCSAOFZITYXFD-UHFFFAOYSA-N
XLogP8.02
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.95
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate
CID 159552388
11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide
CID 160610245
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
CID 159228809
ethyl 2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]acetate
CID 141178701
[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 162214736
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
bis([2-(3-acetylsulfanylpropanoylamino)-9H-fluoren-9-yl]methyl acetate);[2-[3-(2,4-dioxocyclopentyl)sulfanylpropanoylamino]-9H-fluoren-9-yl]methyl acetate;hydroxylamine;[2-(3-sulfanylpropanoylamino)-9H-fluoren-9-yl]methyl acetate
CID 159828220
[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 90723199
[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691690
9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate
CID 67477354
[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 90731632

Frequently Asked Questions

What is the IUPAC name of [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide?
The IUPAC name of [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide (CID 158176978) is [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide.
What is the SMILES notation for [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide?
The canonical SMILES for [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide is CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCCCCCCCCCCCCCCC(=O)NCCCCCC=O)cc21.O=S(=O)=O.
What is the InChIKey of [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide?
The InChIKey is FYCSAOFZITYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N2O5.O3S/c1-31(43)46-30-37-34-22-18-17-21-33(34)35-26-25-32(29-36(35)37)41-39(45)24-16-12-10-8-6-4-2-3-5-7-9-11-15-23-38(44)40-27-19-13-14-20-28-42;1-4(2)3/h17-18,21-22,25-26,28-29,37H,2-16,19-20,23-24,27,30H2,1H3,(H,40,44)(H,41,45);.
What are the key properties of [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide?
[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide has a molecular weight of 712.95 g/mol, XLogP of 8.02, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide is sourced from PubChem (CID 158176978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).