[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate

C50H63NO15 — CID 101145330

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](COC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C50H63NO15/c1-6-7-8-9-10-11-12-16-27-43(65-48-47(64-35(5)55)46(63-34(4)54)45(62-33(3)53)44(66-48)31-58-32(2)52)42(30-61-50(57)60-28-36-21-14-13-15-22-36)51-49(56)59-29-41-39-25-19-17-23-37(39)38-24-18-20-26-40(38)41/h13-15,17-26,41-48H,6-12,16,27-31H2,1-5H3,(H,51,56)/t42-,43-,44-,45-,46+,47-,48-/m1/s1
InChIKeyMWTLRTUTCJQLNW-DAQPVVEHSA-N
MW918.05 g/mol
LogP8.25
Rot. Bonds24

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 101145330) has the molecular formula C50H63NO15 and a molecular weight of 918.05 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID101145330
Molecular FormulaC50H63NO15
Molecular Weight918.05 g/mol
Exact Mass917.42
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](COC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C50H63NO15/c1-6-7-8-9-10-11-12-16-27-43(65-48-47(64-35(5)55)46(63-34(4)54)45(62-33(3)53)44(66-48)31-58-32(2)52)42(30-61-50(57)60-28-36-21-14-13-15-22-36)51-49(56)59-29-41-39-25-19-17-23-37(39)38-24-18-20-26-40(38)41/h13-15,17-26,41-48H,6-12,16,27-31H2,1-5H3,(H,51,56)/t42-,43-,44-,45-,46+,47-,48-/m1/s1
InChIKeyMWTLRTUTCJQLNW-DAQPVVEHSA-N
XLogP8.25
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.05
LogP ≤ 58.25
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'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 125033093
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10952100
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726
(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 177395504
benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 164717568
(2S)-3-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10581717
[(3R)-4,5-diacetyloxy-6-[3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54098917
[(2S,3R,6R)-4,5-diacetyloxy-6-[(2S)-3-(octylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89079751
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate
CID 100933513
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101094694
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 10843341
(2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10887529

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate (CID 101145330) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate is CCCCCCCCCC[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](COC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is MWTLRTUTCJQLNW-DAQPVVEHSA-N. The full InChI is InChI=1S/C50H63NO15/c1-6-7-8-9-10-11-12-16-27-43(65-48-47(64-35(5)55)46(63-34(4)54)45(62-33(3)53)44(66-48)31-58-32(2)52)42(30-61-50(57)60-28-36-21-14-13-15-22-36)51-49(56)59-29-41-39-25-19-17-23-37(39)38-24-18-20-26-40(38)41/h13-15,17-26,41-48H,6-12,16,27-31H2,1-5H3,(H,51,56)/t42-,43-,44-,45-,46+,47-,48-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 918.05 g/mol, XLogP of 8.25, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-phenylmethoxycarbonyloxytridecan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101145330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).