[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate

C105H117N9O35 — CID 53232308

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCNC(=O)CCC(CCC(=O)NCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)(CCC(=O)NCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)NC(=O)CNC(=O)c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C105H117N9O35/c1-56(115)135-53-81-92(138-59(4)118)95(141-62(7)121)98(144-65(10)124)102(147-81)132-49-46-106-84(127)40-43-105(44-41-85(128)107-47-50-133-103-99(145-66(11)125)96(142-63(8)122)93(139-60(5)119)82(148-103)54-136-57(2)116,45-42-86(129)108-48-51-134-104-100(146-67(12)126)97(143-64(9)123)94(140-61(6)120)83(149-104)55-137-58(3)117)114-87(130)52-109-101(131)72-30-28-71(29-31-72)91-79-38-36-77(112-79)89(69-24-18-14-19-25-69)75-34-32-73(110-75)88(68-22-16-13-17-23-68)74-33-35-76(111-74)90(70-26-20-15-21-27-70)78-37-39-80(91)113-78/h13-39,81-83,92-100,102-104,110,113H,40-55H2,1-12H3,(H,106,127)(H,107,128)(H,108,129)(H,109,131)(H,114,130)/b88-73-,88-74-,89-75-,89-77-,90-76-,90-78-,91-79-,91-80-/t81-,82-,83-,92-,93-,94-,95+,96+,97+,98-,99-,100?,102-,103-,104-/m1/s1
InChIKeyHWADSXDLSWWJED-XJUWVONESA-N
MW2065.12 g/mol
LogP7.90
Rot. Bonds44

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 53232308) has the molecular formula C105H117N9O35 and a molecular weight of 2065.12 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate
PubChem CID53232308
Molecular FormulaC105H117N9O35
Molecular Weight2065.12 g/mol
Exact Mass2063.77
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCNC(=O)CCC(CCC(=O)NCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)(CCC(=O)NCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)NC(=O)CNC(=O)c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C105H117N9O35/c1-56(115)135-53-81-92(138-59(4)118)95(141-62(7)121)98(144-65(10)124)102(147-81)132-49-46-106-84(127)40-43-105(44-41-85(128)107-47-50-133-103-99(145-66(11)125)96(142-63(8)122)93(139-60(5)119)82(148-103)54-136-57(2)116,45-42-86(129)108-48-51-134-104-100(146-67(12)126)97(143-64(9)123)94(140-61(6)120)83(149-104)55-137-58(3)117)114-87(130)52-109-101(131)72-30-28-71(29-31-72)91-79-38-36-77(112-79)89(69-24-18-14-19-25-69)75-34-32-73(110-75)88(68-22-16-13-17-23-68)74-33-35-76(111-74)90(70-26-20-15-21-27-70)78-37-39-80(91)113-78/h13-39,81-83,92-100,102-104,110,113H,40-55H2,1-12H3,(H,106,127)(H,107,128)(H,108,129)(H,109,131)(H,114,130)/b88-73-,88-74-,89-75-,89-77-,90-76-,90-78-,91-79-,91-80-/t81-,82-,83-,92-,93-,94-,95+,96+,97+,98-,99-,100?,102-,103-,104-/m1/s1
InChIKeyHWADSXDLSWWJED-XJUWVONESA-N
XLogP7.90
TPSA573.84 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds44
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002065.12
LogP ≤ 57.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

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-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate
CID 101018092
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate
CID 87822302
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 135449311
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate
CID 46225935
[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 155573509
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
CID 90936285
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate
CID 132555462
5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 155677056
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate
CID 101422658
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate
CID 24809210
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate (CID 53232308) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCNC(=O)CCC(CCC(=O)NCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)(CCC(=O)NCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)NC(=O)CNC(=O)c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is HWADSXDLSWWJED-XJUWVONESA-N. The full InChI is InChI=1S/C105H117N9O35/c1-56(115)135-53-81-92(138-59(4)118)95(141-62(7)121)98(144-65(10)124)102(147-81)132-49-46-106-84(127)40-43-105(44-41-85(128)107-47-50-133-103-99(145-66(11)125)96(142-63(8)122)93(139-60(5)119)82(148-103)54-136-57(2)116,45-42-86(129)108-48-51-134-104-100(146-67(12)126)97(143-64(9)123)94(140-61(6)120)83(149-104)55-137-58(3)117)114-87(130)52-109-101(131)72-30-28-71(29-31-72)91-79-38-36-77(112-79)89(69-24-18-14-19-25-69)75-34-32-73(110-75)88(68-22-16-13-17-23-68)74-33-35-76(111-74)90(70-26-20-15-21-27-70)78-37-39-80(91)113-78/h13-39,81-83,92-100,102-104,110,113H,40-55H2,1-12H3,(H,106,127)(H,107,128)(H,108,129)(H,109,131)(H,114,130)/b88-73-,88-74-,89-75-,89-77-,90-76-,90-78-,91-79-,91-80-/t81-,82-,83-,92-,93-,94-,95+,96+,97+,98-,99-,100?,102-,103-,104-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 2065.12 g/mol, XLogP of 7.90, 44 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 53232308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).