2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile

C31H34N2O11 — CID 88638774

IUPAC2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N(CC#N)CCO)C(O)C(C)O1
InChIInChI=1S/C31H34N2O11/c1-14-26(36)18(33(8-7-32)9-10-34)11-21(43-14)44-20-13-31(41,15(2)35)12-17-23(20)30(40)25-24(28(17)38)27(37)16-5-4-6-19(42-3)22(16)29(25)39/h4-6,14,18,20-21,26,34,36,38,40-41H,8-13H2,1-3H3/t14?,18?,20-,21?,26?,31-/m0/s1
InChIKeyHDRONMZHDGNWBJ-VGZMTVPCSA-N
MW610.62 g/mol
LogP0.89
Rot. Bonds8

About 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile

2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile (PubChem CID 88638774) has the molecular formula C31H34N2O11 and a molecular weight of 610.62 g/mol. Its IUPAC name is 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile
PubChem CID88638774
Molecular FormulaC31H34N2O11
Molecular Weight610.62 g/mol
Exact Mass610.22
IUPAC Name2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N(CC#N)CCO)C(O)C(C)O1
InChIInChI=1S/C31H34N2O11/c1-14-26(36)18(33(8-7-32)9-10-34)11-21(43-14)44-20-13-31(41,15(2)35)12-17-23(20)30(40)25-24(28(17)38)27(37)16-5-4-6-19(42-3)22(16)29(25)39/h4-6,14,18,20-21,26,34,36,38,40-41H,8-13H2,1-3H3/t14?,18?,20-,21?,26?,31-/m0/s1
InChIKeyHDRONMZHDGNWBJ-VGZMTVPCSA-N
XLogP0.89
TPSA207.08 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile with MolForge

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Related Compounds

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 101009622
(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3081598
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59905036
(7R,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134733719
bis((7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione);dihydrochloride
CID 174921893
(9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 176525761
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydron
CID 67939052
(7S,9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 57339154
[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-trimethylazanium
CID 11757735
(7S,9S)-9-acetyl-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134694623
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,5S,6S)-5-hydroxy-6-methyl-4-(methylsulfanylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 144625709

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile?
The IUPAC name of 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile (CID 88638774) is 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile?
The canonical SMILES for 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N(CC#N)CCO)C(O)C(C)O1.
What is the InChIKey of 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile?
The InChIKey is HDRONMZHDGNWBJ-VGZMTVPCSA-N. The full InChI is InChI=1S/C31H34N2O11/c1-14-26(36)18(33(8-7-32)9-10-34)11-21(43-14)44-20-13-31(41,15(2)35)12-17-23(20)30(40)25-24(28(17)38)27(37)16-5-4-6-19(42-3)22(16)29(25)39/h4-6,14,18,20-21,26,34,36,38,40-41H,8-13H2,1-3H3/t14?,18?,20-,21?,26?,31-/m0/s1.
What are the key properties of 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile?
2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile has a molecular weight of 610.62 g/mol, XLogP of 0.89, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile is sourced from PubChem (CID 88638774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).