9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate

C49H72N4O23 — CID 11446109

IUPAC9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate
SMILESO=C(CCC(CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C49H72N4O23/c54-21-30-36(60)39(63)42(66)45(74-30)70-18-15-50-33(57)9-12-49(13-10-34(58)51-16-19-71-46-43(67)40(64)37(61)31(22-55)75-46,14-11-35(59)52-17-20-72-47-44(68)41(65)38(62)32(23-56)76-47)53-48(69)73-24-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-8,29-32,36-47,54-56,60-68H,9-24H2,(H,50,57)(H,51,58)(H,52,59)(H,53,69)/t30-,31-,32-,36-,37-,38-,39+,40+,41+,42+,43+,44?,45+,46+,47+/m1/s1
InChIKeyKWHMPHDUQCTOBS-JBBCCDMFSA-N
MW1085.12 g/mol
LogP-5.60
Rot. Bonds27

About 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate

9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate (PubChem CID 11446109) has the molecular formula C49H72N4O23 and a molecular weight of 1085.12 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate
PubChem CID11446109
Molecular FormulaC49H72N4O23
Molecular Weight1085.12 g/mol
Exact Mass1084.46
IUPAC Name9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate
SMILESO=C(CCC(CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C49H72N4O23/c54-21-30-36(60)39(63)42(66)45(74-30)70-18-15-50-33(57)9-12-49(13-10-34(58)51-16-19-71-46-43(67)40(64)37(61)31(22-55)75-46,14-11-35(59)52-17-20-72-47-44(68)41(65)38(62)32(23-56)76-47)53-48(69)73-24-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-8,29-32,36-47,54-56,60-68H,9-24H2,(H,50,57)(H,51,58)(H,52,59)(H,53,69)/t30-,31-,32-,36-,37-,38-,39+,40+,41+,42+,43+,44?,45+,46+,47+/m1/s1
InChIKeyKWHMPHDUQCTOBS-JBBCCDMFSA-N
XLogP-5.60
TPSA423.77 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.12
LogP ≤ 5-5.60
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-N-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]carbamate
CID 164830264
(2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118290191
3-cyclohexyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanamide
CID 101118592
9H-fluoren-9-ylmethyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate
CID 67640853
benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate
CID 135337569
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
2-(2-aminoethoxy)acetic acid;bis(2,3,4,5,6-pentafluorophenyl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-oxo-4-(2,3,4,5,6-pentafluorophenyl)butyl]heptanedioate;2-[2-[[7-[2-(carboxymethoxy)ethylamino]-4-[3-[2-(carboxymethoxy)ethylamino]-3-oxopropyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoyl]amino]ethoxy]acetic acid
CID 158332516
(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 135337844
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
3-[3-[3-oxo-3-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 167319513
3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid
CID 87121210
(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 20611016

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate (CID 11446109) is 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate is O=C(CCC(CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate?
The InChIKey is KWHMPHDUQCTOBS-JBBCCDMFSA-N. The full InChI is InChI=1S/C49H72N4O23/c54-21-30-36(60)39(63)42(66)45(74-30)70-18-15-50-33(57)9-12-49(13-10-34(58)51-16-19-71-46-43(67)40(64)37(61)31(22-55)75-46,14-11-35(59)52-17-20-72-47-44(68)41(65)38(62)32(23-56)76-47)53-48(69)73-24-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-8,29-32,36-47,54-56,60-68H,9-24H2,(H,50,57)(H,51,58)(H,52,59)(H,53,69)/t30-,31-,32-,36-,37-,38-,39+,40+,41+,42+,43+,44?,45+,46+,47+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate has a molecular weight of 1085.12 g/mol, XLogP of -5.60, 27 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate is sourced from PubChem (CID 11446109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).