16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid

C42H53N3O13S2 — CID 90967624

IUPAC16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCSc1cc(O)n(CCC(=O)Nc2ccc3c(c2)C(COC(=O)On2c(O)ccc2O)c2cc(S(=O)(=O)O)ccc2-3)c1O
InChIInChI=1S/C42H53N3O13S2/c46-36(21-22-44-39(49)26-35(41(44)52)59-23-13-11-9-7-5-3-1-2-4-6-8-10-12-14-40(50)51)43-28-15-17-30-31-18-16-29(60(54,55)56)25-33(31)34(32(30)24-28)27-57-42(53)58-45-37(47)19-20-38(45)48/h15-20,24-26,34,47-49,52H,1-14,21-23,27H2,(H,43,46)(H,50,51)(H,54,55,56)
InChIKeyGRADPEQGZAUSBM-UHFFFAOYSA-N
MW872.03 g/mol
LogP8.40
Rot. Bonds25

About 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid

16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid (PubChem CID 90967624) has the molecular formula C42H53N3O13S2 and a molecular weight of 872.03 g/mol. Its IUPAC name is 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid.

Molecular Properties

Compound Name16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid
PubChem CID90967624
Molecular FormulaC42H53N3O13S2
Molecular Weight872.03 g/mol
Exact Mass871.30
IUPAC Name16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCSc1cc(O)n(CCC(=O)Nc2ccc3c(c2)C(COC(=O)On2c(O)ccc2O)c2cc(S(=O)(=O)O)ccc2-3)c1O
InChIInChI=1S/C42H53N3O13S2/c46-36(21-22-44-39(49)26-35(41(44)52)59-23-13-11-9-7-5-3-1-2-4-6-8-10-12-14-40(50)51)43-28-15-17-30-31-18-16-29(60(54,55)56)25-33(31)34(32(30)24-28)27-57-42(53)58-45-37(47)19-20-38(45)48/h15-20,24-26,34,47-49,52H,1-14,21-23,27H2,(H,43,46)(H,50,51)(H,54,55,56)
InChIKeyGRADPEQGZAUSBM-UHFFFAOYSA-N
XLogP8.40
TPSA247.08 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500872.03
LogP ≤ 58.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid with MolForge

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Related Compounds

[2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate
CID 90743793
[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 90723199
9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid
CID 58372655
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-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate
CID 91403818
benzotriazol-1-yl [2-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbonate;(2,5-dioxopyrrolidin-1-yl) [2-(methylcarbamoylamino)-9H-fluoren-9-yl]methyl carbonate;9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid;sulfur trioxide
CID 158455559
9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid
CID 91318073
[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 90731632
5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium
CID 59324396
(2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate
CID 50898555
[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 118632709
(2,5-dihydroxypyrrol-1-yl) 9H-fluoren-9-ylmethoxycarbonyl carbonate
CID 54522503

Frequently Asked Questions

What is the IUPAC name of 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid?
The IUPAC name of 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid (CID 90967624) is 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid.
What is the SMILES notation for 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid?
The canonical SMILES for 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid is O=C(O)CCCCCCCCCCCCCCCSc1cc(O)n(CCC(=O)Nc2ccc3c(c2)C(COC(=O)On2c(O)ccc2O)c2cc(S(=O)(=O)O)ccc2-3)c1O.
What is the InChIKey of 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid?
The InChIKey is GRADPEQGZAUSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N3O13S2/c46-36(21-22-44-39(49)26-35(41(44)52)59-23-13-11-9-7-5-3-1-2-4-6-8-10-12-14-40(50)51)43-28-15-17-30-31-18-16-29(60(54,55)56)25-33(31)34(32(30)24-28)27-57-42(53)58-45-37(47)19-20-38(45)48/h15-20,24-26,34,47-49,52H,1-14,21-23,27H2,(H,43,46)(H,50,51)(H,54,55,56).
What are the key properties of 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid?
16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid has a molecular weight of 872.03 g/mol, XLogP of 8.40, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid is sourced from PubChem (CID 90967624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).