N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide

C50H71N5O32 — CID 56648282

IUPACN-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide
SMILESCn1c(=O)c2nc3ccccc3nc2n(CCC(=O)NC[C@H]2O[C@@H]3O[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]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c1=O
InChIInChI=1S/C50H71N5O32/c1-54-43(74)23-42(53-15-5-3-2-4-14(15)52-23)55(50(54)75)7-6-22(61)51-8-16-36-24(62)30(68)44(76-16)83-37-17(9-56)78-46(32(70)26(37)64)85-39-19(11-58)80-48(34(72)28(39)66)87-41-21(13-60)81-49(35(73)29(41)67)86-40-20(12-59)79-47(33(71)27(40)65)84-38-18(10-57)77-45(82-36)31(69)25(38)63/h2-5,16-21,24-41,44-49,56-60,62-73H,6-13H2,1H3,(H,51,61)/t16-,17-,18-,19-,20-,21-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKeyATMZWEKERZRWPK-VSFQDUGNSA-N
MW1254.12 g/mol
LogP-12.88
Rot. Bonds10

About N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide

N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide (PubChem CID 56648282) has the molecular formula C50H71N5O32 and a molecular weight of 1254.12 g/mol. Its IUPAC name is N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide.

Molecular Properties

Compound NameN-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide
PubChem CID56648282
Molecular FormulaC50H71N5O32
Molecular Weight1254.12 g/mol
Exact Mass1253.41
IUPAC NameN-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide
SMILESCn1c(=O)c2nc3ccccc3nc2n(CCC(=O)NC[C@H]2O[C@@H]3O[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]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c1=O
InChIInChI=1S/C50H71N5O32/c1-54-43(74)23-42(53-15-5-3-2-4-14(15)52-23)55(50(54)75)7-6-22(61)51-8-16-36-24(62)30(68)44(76-16)83-37-17(9-56)78-46(32(70)26(37)64)85-39-19(11-58)80-48(34(72)28(39)66)87-41-21(13-60)81-49(35(73)29(41)67)86-40-20(12-59)79-47(33(71)27(40)65)84-38-18(10-57)77-45(82-36)31(69)25(38)63/h2-5,16-21,24-41,44-49,56-60,62-73H,6-13H2,1H3,(H,51,61)/t16-,17-,18-,19-,20-,21-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKeyATMZWEKERZRWPK-VSFQDUGNSA-N
XLogP-12.88
TPSA553.55 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.12
LogP ≤ 5-12.88
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide?
The IUPAC name of N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide (CID 56648282) is N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide.
What is the SMILES notation for N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide?
The canonical SMILES for N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide is Cn1c(=O)c2nc3ccccc3nc2n(CCC(=O)NC[C@H]2O[C@@H]3O[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]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c1=O.
What is the InChIKey of N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide?
The InChIKey is ATMZWEKERZRWPK-VSFQDUGNSA-N. The full InChI is InChI=1S/C50H71N5O32/c1-54-43(74)23-42(53-15-5-3-2-4-14(15)52-23)55(50(54)75)7-6-22(61)51-8-16-36-24(62)30(68)44(76-16)83-37-17(9-56)78-46(32(70)26(37)64)85-39-19(11-58)80-48(34(72)28(39)66)87-41-21(13-60)81-49(35(73)29(41)67)86-40-20(12-59)79-47(33(71)27(40)65)84-38-18(10-57)77-45(82-36)31(69)25(38)63/h2-5,16-21,24-41,44-49,56-60,62-73H,6-13H2,1H3,(H,51,61)/t16-,17-,18-,19-,20-,21-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,44-,45-,46-,47-,48-,49-/m1/s1.
What are the key properties of N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide?
N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide has a molecular weight of 1254.12 g/mol, XLogP of -12.88, 10 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-(3-methyl-2,4-dioxobenzo[g]pteridin-1-yl)propanamide is sourced from PubChem (CID 56648282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).