N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide

C34H36N2O13S — CID 91669133

IUPACN-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCOC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@@](C)(O)[C@H]2OC)OC(C)C(O)C1O
InChIInChI=1S/C34H36N2O13S/c1-14-9-11-16(12-10-14)50(44,45)36-35-31-19-13-18-22(26(40)21-17(25(18)39)7-6-8-20(21)37)27(41)23(19)29(32(47-5)34(31,3)43)49-33-30(46-4)28(42)24(38)15(2)48-33/h6-13,15,24,28-30,32-33,36-38,41-43H,1-5H3/b35-31-/t15?,24?,28?,29-,30?,32+,33?,34-/m1/s1
InChIKeySTMKLHOHNFIXFF-CZNCIDLASA-N
MW712.73 g/mol
LogP1.18
Rot. Bonds7

About N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide

N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 91669133) has the molecular formula C34H36N2O13S and a molecular weight of 712.73 g/mol. Its IUPAC name is N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID91669133
Molecular FormulaC34H36N2O13S
Molecular Weight712.73 g/mol
Exact Mass712.19
IUPAC NameN-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCOC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@@](C)(O)[C@H]2OC)OC(C)C(O)C1O
InChIInChI=1S/C34H36N2O13S/c1-14-9-11-16(12-10-14)50(44,45)36-35-31-19-13-18-22(26(40)21-17(25(18)39)7-6-8-20(21)37)27(41)23(19)29(32(47-5)34(31,3)43)49-33-30(46-4)28(42)24(38)15(2)48-33/h6-13,15,24,28-30,32-33,36-38,41-43H,1-5H3/b35-31-/t15?,24?,28?,29-,30?,32+,33?,34-/m1/s1
InChIKeySTMKLHOHNFIXFF-CZNCIDLASA-N
XLogP1.18
TPSA230.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.73
LogP ≤ 51.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide (CID 91669133) is N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide is COC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@@](C)(O)[C@H]2OC)OC(C)C(O)C1O.
What is the InChIKey of N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is STMKLHOHNFIXFF-CZNCIDLASA-N. The full InChI is InChI=1S/C34H36N2O13S/c1-14-9-11-16(12-10-14)50(44,45)36-35-31-19-13-18-22(26(40)21-17(25(18)39)7-6-8-20(21)37)27(41)23(19)29(32(47-5)34(31,3)43)49-33-30(46-4)28(42)24(38)15(2)48-33/h6-13,15,24,28-30,32-33,36-38,41-43H,1-5H3/b35-31-/t15?,24?,28?,29-,30?,32+,33?,34-/m1/s1.
What are the key properties of N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 712.73 g/mol, XLogP of 1.18, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 91669133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).