[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate

C89H111N3O47 — CID 15977428

About [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate (PubChem CID 15977428) has the molecular formula C89H111N3O47 and a molecular weight of 1974.84 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate
• PubChem CID: 15977428
• Molecular Formula: C89H111N3O47
• Molecular Weight: 1974.84 g/mol
• Exact Mass: 1973.64
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate
• SMILES: O=C(CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C89H111N3O47/c93-29-44-68-55(104)62(111)85(125-44)136-70-46(31-95)127-87(64(113)57(70)106)138-72-48(33-97)129-89(66(115)59(72)108)139-73-49(34-98)128-88(65(114)58(73)107)137-71-47(32-96)126-86(63(112)56(71)105)135-69-45(30-94)124-84(61(110)54(69)103)133-67-43(123-83(134-68)60(109)53(67)102)28-90-51(100)25-26-52(101)91-42(27-36-21-23-41(99)24-22-36)77(116)92-78-76(132-82(120)40-19-11-4-12-20-40)75(131-81(119)39-17-9-3-10-18-39)74(130-80(118)38-15-7-2-8-16-38)50(122-78)35-121-79(117)37-13-5-1-6-14-37/h1-24,42-50,53-76,78,83-89,93-99,102-115H,25-35H2,(H,90,100)(H,91,101)(H,92,116)/t42-,43+,44+,45+,46+,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63+,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,78+,83+,84+,85+,86+,87+,88+,89+/m0/s1
• InChIKey: VHRXVURYUVZNGS-NZFDXQKISA-N
• XLogP: -10.52
• TPSA: 755.78 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 47
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.84
LogP ≤ 5	-10.52
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate (CID 15977428) is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate is O=C(CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate?

The InChIKey is VHRXVURYUVZNGS-NZFDXQKISA-N. The full InChI is InChI=1S/C89H111N3O47/c93-29-44-68-55(104)62(111)85(125-44)136-70-46(31-95)127-87(64(113)57(70)106)138-72-48(33-97)129-89(66(115)59(72)108)139-73-49(34-98)128-88(65(114)58(73)107)137-71-47(32-96)126-86(63(112)56(71)105)135-69-45(30-94)124-84(61(110)54(69)103)133-67-43(123-83(134-68)60(109)53(67)102)28-90-51(100)25-26-52(101)91-42(27-36-21-23-41(99)24-22-36)77(116)92-78-76(132-82(120)40-19-11-4-12-20-40)75(131-81(119)39-17-9-3-10-18-39)74(130-80(118)38-15-7-2-8-16-38)50(122-78)35-121-79(117)37-13-5-1-6-14-37/h1-24,42-50,53-76,78,83-89,93-99,102-115H,25-35H2,(H,90,100)(H,91,101)(H,92,116)/t42-,43+,44+,45+,46+,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63+,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,78+,83+,84+,85+,86+,87+,88+,89+/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate has a molecular weight of 1974.84 g/mol, XLogP of -10.52, 25 rotatable bonds, 24 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 15977428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).