(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide

C33H41N3O11 — CID 99657971

IUPAC(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@H](N)CCCCN)[C@H](O)[C@H](C)O1
InChIInChI=1S/C33H41N3O11/c1-14-27(38)19(36-32(43)18(35)8-4-5-10-34)11-22(46-14)47-21-13-33(44,15(2)37)12-17-24(21)31(42)26-25(29(17)40)28(39)16-7-6-9-20(45-3)23(16)30(26)41/h6-7,9,14,18-19,21-22,27,38,40,42,44H,4-5,8,10-13,34-35H2,1-3H3,(H,36,43)/t14-,18+,19+,21+,22-,27+,33-/m0/s1
InChIKeyPSVZSDIPPDLFSW-CGXLIGRNSA-N
MW655.70 g/mol
LogP0.64
Rot. Bonds10

About (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide

(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide (PubChem CID 99657971) has the molecular formula C33H41N3O11 and a molecular weight of 655.70 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide
PubChem CID99657971
Molecular FormulaC33H41N3O11
Molecular Weight655.70 g/mol
Exact Mass655.27
IUPAC Name(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@H](N)CCCCN)[C@H](O)[C@H](C)O1
InChIInChI=1S/C33H41N3O11/c1-14-27(38)19(36-32(43)18(35)8-4-5-10-34)11-22(46-14)47-21-13-33(44,15(2)37)12-17-24(21)31(42)26-25(29(17)40)28(39)16-7-6-9-20(45-3)23(16)30(26)41/h6-7,9,14,18-19,21-22,27,38,40,42,44H,4-5,8,10-13,34-35H2,1-3H3,(H,36,43)/t14-,18+,19+,21+,22-,27+,33-/m0/s1
InChIKeyPSVZSDIPPDLFSW-CGXLIGRNSA-N
XLogP0.64
TPSA240.96 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.70
LogP ≤ 50.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(2R,3S,4R,6R)-6-[[(1R,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]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide
CID 99657975
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,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
sodium;N-[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]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride
CID 5458742
(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
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]formamide
CID 14844814
(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-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;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]-5-oxohexanamide
CID 158909161
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]carbamoyloxy]ethanesulfinate;argon
CID 159739300
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
(9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-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 71191239

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide?
The IUPAC name of (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide (CID 99657971) is (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide.
What is the SMILES notation for (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide?
The canonical SMILES for (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@H](N)CCCCN)[C@H](O)[C@H](C)O1.
What is the InChIKey of (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide?
The InChIKey is PSVZSDIPPDLFSW-CGXLIGRNSA-N. The full InChI is InChI=1S/C33H41N3O11/c1-14-27(38)19(36-32(43)18(35)8-4-5-10-34)11-22(46-14)47-21-13-33(44,15(2)37)12-17-24(21)31(42)26-25(29(17)40)28(39)16-7-6-9-20(45-3)23(16)30(26)41/h6-7,9,14,18-19,21-22,27,38,40,42,44H,4-5,8,10-13,34-35H2,1-3H3,(H,36,43)/t14-,18+,19+,21+,22-,27+,33-/m0/s1.
What are the key properties of (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide?
(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide has a molecular weight of 655.70 g/mol, XLogP of 0.64, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide is sourced from PubChem (CID 99657971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).