(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

C37H51NO11 — CID 96582448

IUPAC(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
SMILESCCCCCCCCCCN[C@H]1C[C@@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C37H51NO11/c1-4-5-6-7-8-9-10-11-15-38-23-16-27(48-20(2)32(23)41)49-25-18-37(46,26(40)19-39)17-22-29(25)36(45)31-30(34(22)43)33(42)21-13-12-14-24(47-3)28(21)35(31)44/h12-14,20,23,25-27,32,38-41,43,45-46H,4-11,15-19H2,1-3H3/t20-,23+,25-,26-,27-,32+,37+/m1/s1
InChIKeyDOGXVRNDXNVZFB-XUZKDDFASA-N
MW685.81 g/mol
LogP3.56
Rot. Bonds15

About (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

(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 (PubChem CID 96582448) has the molecular formula C37H51NO11 and a molecular weight of 685.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID96582448
Molecular FormulaC37H51NO11
Molecular Weight685.81 g/mol
Exact Mass685.35
IUPAC Name(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
SMILESCCCCCCCCCCN[C@H]1C[C@@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C37H51NO11/c1-4-5-6-7-8-9-10-11-15-38-23-16-27(48-20(2)32(23)41)49-25-18-37(46,26(40)19-39)17-22-29(25)36(45)31-30(34(22)43)33(42)21-13-12-14-24(47-3)28(21)35(31)44/h12-14,20,23,25-27,32,38-41,43,45-46H,4-11,15-19H2,1-3H3/t20-,23+,25-,26-,27-,32+,37+/m1/s1
InChIKeyDOGXVRNDXNVZFB-XUZKDDFASA-N
XLogP3.56
TPSA195.24 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 53.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 (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 with MolForge

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Related Compounds

(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
(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
(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
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
9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 73087930
[[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] octane-1-sulfonate
CID 87122292
methyl 3-[[(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]amino]propanoate
CID 155801988
[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]sulfamic acid
CID 70405711
(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
N-amino-N-[[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]octanamide
CID 70571668
(7S,9S)-7-[(4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[2-[[(2S,4R,6S)-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]acetyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 154726950
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCN[C@H]1C[C@@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is DOGXVRNDXNVZFB-XUZKDDFASA-N. The full InChI is InChI=1S/C37H51NO11/c1-4-5-6-7-8-9-10-11-15-38-23-16-27(48-20(2)32(23)41)49-25-18-37(46,26(40)19-39)17-22-29(25)36(45)31-30(34(22)43)33(42)21-13-12-14-24(47-3)28(21)35(31)44/h12-14,20,23,25-27,32,38-41,43,45-46H,4-11,15-19H2,1-3H3/t20-,23+,25-,26-,27-,32+,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 685.81 g/mol, XLogP of 3.56, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 96582448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).