(7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione

C54H58N2O20 — CID 162194230

IUPAC(7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)C(C)O2)C1)C(=O)c1c(CO)cccc1C3=O.Cc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)C(C)O1
InChIInChI=1S/2C27H29NO10/c1-10-22(31)15(28)6-17(37-10)38-16-8-27(36,11(2)30)7-14-19(16)26(35)21-20(24(14)33)23(32)13-5-3-4-12(9-29)18(13)25(21)34;1-10-4-3-5-12-18(10)25(34)21-20(23(12)32)24(33)13-7-27(36,16(30)9-29)8-15(19(13)26(21)35)38-17-6-14(28)22(31)11(2)37-17/h3-5,10,15-17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3-5,11,14-15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,15-,16+,17+,22-,27+;11?,14-,15+,17+,22-,27+/m11/s1
InChIKeyZQSNUZQRWUNSAZ-QJVUXDEPSA-N
MW1055.05 g/mol
LogP0.81
Rot. Bonds8

About (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 162194230) has the molecular formula C54H58N2O20 and a molecular weight of 1055.05 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID162194230
Molecular FormulaC54H58N2O20
Molecular Weight1055.05 g/mol
Exact Mass1054.36
IUPAC Name(7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)C(C)O2)C1)C(=O)c1c(CO)cccc1C3=O.Cc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)C(C)O1
InChIInChI=1S/2C27H29NO10/c1-10-22(31)15(28)6-17(37-10)38-16-8-27(36,11(2)30)7-14-19(16)26(35)21-20(24(14)33)23(32)13-5-3-4-12(9-29)18(13)25(21)34;1-10-4-3-5-12-18(10)25(34)21-20(23(12)32)24(33)13-7-27(36,16(30)9-29)8-15(19(13)26(21)35)38-17-6-14(28)22(31)11(2)37-17/h3-5,10,15-17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3-5,11,14-15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,15-,16+,17+,22-,27+;11?,14-,15+,17+,22-,27+/m11/s1
InChIKeyZQSNUZQRWUNSAZ-QJVUXDEPSA-N
XLogP0.81
TPSA393.68 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.05
LogP ≤ 50.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 76748974
(9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione
CID 159722393
(9S)-9-acetyl-7-[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134692768
(7R,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 124870317
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 12851228
(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
bis((7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione);hydrochloride
CID 87815174

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 162194230) is (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)C(C)O2)C1)C(=O)c1c(CO)cccc1C3=O.Cc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)C(C)O1.
What is the InChIKey of (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is ZQSNUZQRWUNSAZ-QJVUXDEPSA-N. The full InChI is InChI=1S/2C27H29NO10/c1-10-22(31)15(28)6-17(37-10)38-16-8-27(36,11(2)30)7-14-19(16)26(35)21-20(24(14)33)23(32)13-5-3-4-12(9-29)18(13)25(21)34;1-10-4-3-5-12-18(10)25(34)21-20(23(12)32)24(33)13-7-27(36,16(30)9-29)8-15(19(13)26(21)35)38-17-6-14(28)22(31)11(2)37-17/h3-5,10,15-17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3-5,11,14-15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,15-,16+,17+,22-,27+;11?,14-,15+,17+,22-,27+/m11/s1.
What are the key properties of (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 1055.05 g/mol, XLogP of 0.81, 8 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 162194230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).