1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea

C28H30N2O11 — CID 14525922

IUPAC1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C28H30N2O11/c1-10-22(33)14(30-27(38)29-3)7-17(40-10)41-16-9-28(39,11(2)31)8-13-19(16)26(37)21-20(24(13)35)23(34)12-5-4-6-15(32)18(12)25(21)36/h4-6,10,14,16-17,22,32-33,35,37,39H,7-9H2,1-3H3,(H2,29,30,38)/t10-,14-,16-,17-,22+,28-/m0/s1
InChIKeyGIQVSLQCSVTRLY-HWJSKKJZSA-N
MW570.55 g/mol
LogP0.70
Rot. Bonds4

About 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea

1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea (PubChem CID 14525922) has the molecular formula C28H30N2O11 and a molecular weight of 570.55 g/mol. Its IUPAC name is 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea
PubChem CID14525922
Molecular FormulaC28H30N2O11
Molecular Weight570.55 g/mol
Exact Mass570.18
IUPAC Name1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C28H30N2O11/c1-10-22(33)14(30-27(38)29-3)7-17(40-10)41-16-9-28(39,11(2)31)8-13-19(16)26(37)21-20(24(13)35)23(34)12-5-4-6-15(32)18(12)25(21)36/h4-6,10,14,16-17,22,32-33,35,37,39H,7-9H2,1-3H3,(H2,29,30,38)/t10-,14-,16-,17-,22+,28-/m0/s1
InChIKeyGIQVSLQCSVTRLY-HWJSKKJZSA-N
XLogP0.70
TPSA211.95 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 50.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea with MolForge

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Related Compounds

(9S)-9-acetyl-7-[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134692768
(7R,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 124870317
(7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 140551586
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
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
1-[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-(4-hydroxyphenyl)urea
CID 69440697
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
(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-[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
N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 23630405
N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88792265
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea?
The IUPAC name of 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea (CID 14525922) is 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea.
What is the SMILES notation for 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea?
The canonical SMILES for 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea is CNC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea?
The InChIKey is GIQVSLQCSVTRLY-HWJSKKJZSA-N. The full InChI is InChI=1S/C28H30N2O11/c1-10-22(33)14(30-27(38)29-3)7-17(40-10)41-16-9-28(39,11(2)31)8-13-19(16)26(37)21-20(24(13)35)23(34)12-5-4-6-15(32)18(12)25(21)36/h4-6,10,14,16-17,22,32-33,35,37,39H,7-9H2,1-3H3,(H2,29,30,38)/t10-,14-,16-,17-,22+,28-/m0/s1.
What are the key properties of 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea?
1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea has a molecular weight of 570.55 g/mol, XLogP of 0.70, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea is sourced from PubChem (CID 14525922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).