(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

C54H56N2O21 — CID 154726950

IUPAC(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c42)C(=O)c2c(OC)cccc2C5=O)O[C@@H](C)C1O)C[C@@H]3OC1C[C@@H](N)[C@H](O)C(C)O1
InChIInChI=1S/C54H56N2O21/c1-19-43(60)25(55)11-33(74-19)76-29-15-53(70,13-23-37(29)51(68)41-39(47(23)64)45(62)21-7-5-9-27(72-3)35(21)49(41)66)31(58)17-56-26-12-34(75-20(2)44(26)61)77-30-16-54(71,32(59)18-57)14-24-38(30)52(69)42-40(48(24)65)46(63)22-8-6-10-28(73-4)36(22)50(42)67/h5-10,19-20,25-26,29-30,33-34,43-44,56-57,60-61,64-65,68-71H,11-18,55H2,1-4H3/t19?,20-,25+,26+,29-,30-,33?,34+,43+,44?,53-,54-/m0/s1
InChIKeyQCPQWCKMWYEEBL-SRZMUISQSA-N
MW1069.03 g/mol
LogP0.65
Rot. Bonds12

About (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

(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 (PubChem CID 154726950) has the molecular formula C54H56N2O21 and a molecular weight of 1069.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154726950
Molecular FormulaC54H56N2O21
Molecular Weight1069.03 g/mol
Exact Mass1068.34
IUPAC Name(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c42)C(=O)c2c(OC)cccc2C5=O)O[C@@H](C)C1O)C[C@@H]3OC1C[C@@H](N)[C@H](O)C(C)O1
InChIInChI=1S/C54H56N2O21/c1-19-43(60)25(55)11-33(74-19)76-29-15-53(70,13-23-37(29)51(68)41-39(47(23)64)45(62)21-7-5-9-27(72-3)35(21)49(41)66)31(58)17-56-26-12-34(75-20(2)44(26)61)77-30-16-54(71,32(59)18-57)14-24-38(30)52(69)42-40(48(24)65)46(63)22-8-6-10-28(73-4)36(22)50(42)67/h5-10,19-20,25-26,29-30,33-34,43-44,56-57,60-61,64-65,68-71H,11-18,55H2,1-4H3/t19?,20-,25+,26+,29-,30-,33?,34+,43+,44?,53-,54-/m0/s1
InChIKeyQCPQWCKMWYEEBL-SRZMUISQSA-N
XLogP0.65
TPSA377.92 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.03
LogP ≤ 50.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-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 3085300
(9S)-7-[(2R)-4-amino-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 129010226
(7S,9S)-7-[(6R)-4-amino-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 146981399
(7S,9R)-7-[(2R,4R,5R,6R)-4-amino-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 92849511
(7S,9S)-7-[(2S)-4-amino-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 59360012
(7R,9R)-7-[(4S,5S,6S)-4-amino-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 121459604
(7S,9S)-7-[(2S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;methane
CID 158554486
(7S,9S)-7-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 123134690
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;iron(3+)
CID 10257992
calcium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydride
CID 174642751
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 54241687
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(E)-but-2-enedioic acid
CID 174792170

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c42)C(=O)c2c(OC)cccc2C5=O)O[C@@H](C)C1O)C[C@@H]3OC1C[C@@H](N)[C@H](O)C(C)O1.
What is the InChIKey of (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?
The InChIKey is QCPQWCKMWYEEBL-SRZMUISQSA-N. The full InChI is InChI=1S/C54H56N2O21/c1-19-43(60)25(55)11-33(74-19)76-29-15-53(70,13-23-37(29)51(68)41-39(47(23)64)45(62)21-7-5-9-27(72-3)35(21)49(41)66)31(58)17-56-26-12-34(75-20(2)44(26)61)77-30-16-54(71,32(59)18-57)14-24-38(30)52(69)42-40(48(24)65)46(63)22-8-6-10-28(73-4)36(22)50(42)67/h5-10,19-20,25-26,29-30,33-34,43-44,56-57,60-61,64-65,68-71H,11-18,55H2,1-4H3/t19?,20-,25+,26+,29-,30-,33?,34+,43+,44?,53-,54-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1069.03 g/mol, XLogP of 0.65, 12 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154726950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).