diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate

C35H39NO14 — CID 11969656

IUPACdiethyl 2-[[[6-[[(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]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNC1CC(OC2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(=O)OCC
InChIInChI=1S/C35H39NO14/c1-6-47-33(43)19(34(44)48-7-2)14-36-20-11-23(49-15(3)28(20)38)50-22-13-35(45,16(4)37)12-18-25(22)32(42)27-26(30(18)40)29(39)17-9-8-10-21(46-5)24(17)31(27)41/h8-10,14-15,20,22-23,28,36,38,40,42,45H,6-7,11-13H2,1-5H3/t15?,20?,22?,23?,28?,35-/m0/s1
InChIKeyZUUCOTBVHLJZEF-LYWCKNTHSA-N
MW697.69 g/mol
LogP1.67
Rot. Bonds10

About diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate

diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate (PubChem CID 11969656) has the molecular formula C35H39NO14 and a molecular weight of 697.69 g/mol. Its IUPAC name is diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[6-[[(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]amino]methylidene]propanedioate
PubChem CID11969656
Molecular FormulaC35H39NO14
Molecular Weight697.69 g/mol
Exact Mass697.24
IUPAC Namediethyl 2-[[[6-[[(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]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNC1CC(OC2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(=O)OCC
InChIInChI=1S/C35H39NO14/c1-6-47-33(43)19(34(44)48-7-2)14-36-20-11-23(49-15(3)28(20)38)50-22-13-35(45,16(4)37)12-18-25(22)32(42)27-26(30(18)40)29(39)17-9-8-10-21(46-5)24(17)31(27)41/h8-10,14-15,20,22-23,28,36,38,40,42,45H,6-7,11-13H2,1-5H3/t15?,20?,22?,23?,28?,35-/m0/s1
InChIKeyZUUCOTBVHLJZEF-LYWCKNTHSA-N
XLogP1.67
TPSA224.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.69
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate with MolForge

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Related Compounds

N-[(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]formamide
CID 14844814
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
(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
N-[(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]-2-oxopropanamide
CID 10984840
N-[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]-3,3-diaminopropanamide
CID 56987792
(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
methyl 3-[[(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]amino]propanoate
CID 155801988
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(3-hydroxypropylamino)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70193024
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 71405100
(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
(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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate (CID 11969656) is diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate is CCOC(=O)C(=CNC1CC(OC2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate?
The InChIKey is ZUUCOTBVHLJZEF-LYWCKNTHSA-N. The full InChI is InChI=1S/C35H39NO14/c1-6-47-33(43)19(34(44)48-7-2)14-36-20-11-23(49-15(3)28(20)38)50-22-13-35(45,16(4)37)12-18-25(22)32(42)27-26(30(18)40)29(39)17-9-8-10-21(46-5)24(17)31(27)41/h8-10,14-15,20,22-23,28,36,38,40,42,45H,6-7,11-13H2,1-5H3/t15?,20?,22?,23?,28?,35-/m0/s1.
What are the key properties of diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate?
diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate has a molecular weight of 697.69 g/mol, XLogP of 1.67, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[6-[[(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]amino]methylidene]propanedioate is sourced from PubChem (CID 11969656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).