(7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C35H39NO11 — CID 70897280

IUPAC(7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@@H](NCc2ccc(O)c(C)c2)[C@H](O)C(C)O1
InChIInChI=1S/C35H39NO11/c1-15-10-18(8-9-22(15)38)14-36-21-11-25(46-16(2)30(21)39)47-24-13-35(44,17(3)37)12-20-27(24)34(43)29-28(32(20)41)31(40)19-6-5-7-23(45-4)26(19)33(29)42/h5-10,16-17,21,24-25,30,36-39,41,43-44H,11-14H2,1-4H3/t16?,17?,21-,24+,25+,30-,35+/m1/s1
InChIKeyWZPCNKXRGVEXBJ-QIXUIJJRSA-N
MW649.69 g/mol
LogP2.67
Rot. Bonds7

About (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70897280) has the molecular formula C35H39NO11 and a molecular weight of 649.69 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID70897280
Molecular FormulaC35H39NO11
Molecular Weight649.69 g/mol
Exact Mass649.25
IUPAC Name(7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@@H](NCc2ccc(O)c(C)c2)[C@H](O)C(C)O1
InChIInChI=1S/C35H39NO11/c1-15-10-18(8-9-22(15)38)14-36-21-11-25(46-16(2)30(21)39)47-24-13-35(44,17(3)37)12-20-27(24)34(43)29-28(32(20)41)31(40)19-6-5-7-23(45-4)26(19)33(29)42/h5-10,16-17,21,24-25,30,36-39,41,43-44H,11-14H2,1-4H3/t16?,17?,21-,24+,25+,30-,35+/m1/s1
InChIKeyWZPCNKXRGVEXBJ-QIXUIJJRSA-N
XLogP2.67
TPSA195.24 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 52.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 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

N-[(2R,3R,4R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-[(1R)-1-hydroxyethyl]-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 99944654
(7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1R)-1-hydroxyethyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 94865110
(7S,9S)-9-acetyl-7-[4-[(4-fluorophenyl)methylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59913102
(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)-7-[(2R,4S,5S,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 21123242
(7S,9S)-7-[(2R,4S,5S,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride
CID 21123241
(7R,9S)-7-[(2S,4S,5R,6R)-4-(decylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(1R)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 96582448
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 91079688
(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1R)-1-hydroxyethyl]-4-(trideuterio(113C)methoxy)-8,10-dihydro-7H-tetracene-5,12-dione
CID 76973190
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10256868
[[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]amino] 2-hydroxypropanoate
CID 174587667
(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 (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 70897280) is (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 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](NCc2ccc(O)c(C)c2)[C@H](O)C(C)O1.
What is the InChIKey of (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is WZPCNKXRGVEXBJ-QIXUIJJRSA-N. The full InChI is InChI=1S/C35H39NO11/c1-15-10-18(8-9-22(15)38)14-36-21-11-25(46-16(2)30(21)39)47-24-13-35(44,17(3)37)12-20-27(24)34(43)29-28(32(20)41)31(40)19-6-5-7-23(45-4)26(19)33(29)42/h5-10,16-17,21,24-25,30,36-39,41,43-44H,11-14H2,1-4H3/t16?,17?,21-,24+,25+,30-,35+/m1/s1.
What are the key properties of (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 649.69 g/mol, XLogP of 2.67, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-6,9,11-trihydroxy-9-(1-hydroxyethyl)-7-[(2R,4R,5S)-5-hydroxy-4-[(4-hydroxy-3-methylphenyl)methylamino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70897280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).