[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate

C34H36N2O14 — CID 44553005

IUPAC[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CN)C[C@@H]3O[C@H]1C[C@H](N2C(=O)CCCC2=O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C34H36N2O14/c1-14-29(41)17(36-21(38)7-4-8-22(36)39)9-24(49-14)50-19-11-34(46,20(37)13-48-23(40)12-35)10-16-26(19)33(45)28-27(31(16)43)30(42)15-5-3-6-18(47-2)25(15)32(28)44/h3,5-6,14,17,19,24,29,41,43,45-46H,4,7-13,35H2,1-2H3/t14-,17-,19-,24-,29+,34-/m0/s1
InChIKeyUGZSWKAHKCUMRD-WFFKLZKFSA-N
MW696.66 g/mol
LogP0.09
Rot. Bonds8

About [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate

[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate (PubChem CID 44553005) has the molecular formula C34H36N2O14 and a molecular weight of 696.66 g/mol. Its IUPAC name is [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate
PubChem CID44553005
Molecular FormulaC34H36N2O14
Molecular Weight696.66 g/mol
Exact Mass696.22
IUPAC Name[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CN)C[C@@H]3O[C@H]1C[C@H](N2C(=O)CCCC2=O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C34H36N2O14/c1-14-29(41)17(36-21(38)7-4-8-22(36)39)9-24(49-14)50-19-11-34(46,20(37)13-48-23(40)12-35)10-16-26(19)33(45)28-27(31(16)43)30(42)15-5-3-6-18(47-2)25(15)32(28)44/h3,5-6,14,17,19,24,29,41,43,45-46H,4,7-13,35H2,1-2H3/t14-,17-,19-,24-,29+,34-/m0/s1
InChIKeyUGZSWKAHKCUMRD-WFFKLZKFSA-N
XLogP0.09
TPSA249.52 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.66
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate with MolForge

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Related Compounds

[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate;hydrochloride
CID 44553004
4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 44554382
[2-[4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate
CID 21120817
5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoic acid
CID 122413619
(9S)-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 129010226
(7S,9S)-7-[(6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 146981399
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3085300
(7S,9R)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92849511
(7S,9S)-7-[(2S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59360012
(7R,9R)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 121459604
[2-[(2S,4R)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] octanoate
CID 97294445
(7S,9S)-7-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 123134690

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate?
The IUPAC name of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate (CID 44553005) is [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate.
What is the SMILES notation for [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate?
The canonical SMILES for [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CN)C[C@@H]3O[C@H]1C[C@H](N2C(=O)CCCC2=O)[C@H](O)[C@H](C)O1.
What is the InChIKey of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate?
The InChIKey is UGZSWKAHKCUMRD-WFFKLZKFSA-N. The full InChI is InChI=1S/C34H36N2O14/c1-14-29(41)17(36-21(38)7-4-8-22(36)39)9-24(49-14)50-19-11-34(46,20(37)13-48-23(40)12-35)10-16-26(19)33(45)28-27(31(16)43)30(42)15-5-3-6-18(47-2)25(15)32(28)44/h3,5-6,14,17,19,24,29,41,43,45-46H,4,7-13,35H2,1-2H3/t14-,17-,19-,24-,29+,34-/m0/s1.
What are the key properties of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate?
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate has a molecular weight of 696.66 g/mol, XLogP of 0.09, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-aminoacetate is sourced from PubChem (CID 44553005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).