(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

C41H46ClNO11 — CID 21123241

IUPAC(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H](C)O1.Cl.O
InChIInChI=1S/C41H43NO10.ClH.H2O/c1-22-36(44)28(42(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-31(51-22)52-30-19-41(49,23(2)43)18-27-33(30)40(48)35-34(38(27)46)37(45)26-15-10-16-29(50-3)32(26)39(35)47;;/h4-16,22-23,28,30-31,36,43-44,46,48-49H,17-21H2,1-3H3;1H;1H2/t22-,23?,28-,30-,31-,36+,41-;;/m0../s1
InChIKeyFOSSUVMLHPZOQM-KKOGIMAMSA-N
MW764.27 g/mol
LogP4.16
Rot. Bonds9

About (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

(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 (PubChem CID 21123241) has the molecular formula C41H46ClNO11 and a molecular weight of 764.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21123241
Molecular FormulaC41H46ClNO11
Molecular Weight764.27 g/mol
Exact Mass763.28
IUPAC Name(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H](C)O1.Cl.O
InChIInChI=1S/C41H43NO10.ClH.H2O/c1-22-36(44)28(42(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-31(51-22)52-30-19-41(49,23(2)43)18-27-33(30)40(48)35-34(38(27)46)37(45)26-15-10-16-29(50-3)32(26)39(35)47;;/h4-16,22-23,28,30-31,36,43-44,46,48-49H,17-21H2,1-3H3;1H;1H2/t22-,23?,28-,30-,31-,36+,41-;;/m0../s1
InChIKeyFOSSUVMLHPZOQM-KKOGIMAMSA-N
XLogP4.16
TPSA197.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.27
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3081598
(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
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
(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)-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
(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)-7-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1R)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 70689241
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 101009622
2-[[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-hydroxyethyl)amino]acetonitrile
CID 88638774
(7S)-7-[(4-amino-5-hydroxy-6-methyloxan-2-yl)methyl]-6,9,11-trihydroxy-9-[(1S)-1-hydroxyethyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70791142
1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione
CID 10700186

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H](C)O1.Cl.O.
What is the InChIKey of (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?
The InChIKey is FOSSUVMLHPZOQM-KKOGIMAMSA-N. The full InChI is InChI=1S/C41H43NO10.ClH.H2O/c1-22-36(44)28(42(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-31(51-22)52-30-19-41(49,23(2)43)18-27-33(30)40(48)35-34(38(27)46)37(45)26-15-10-16-29(50-3)32(26)39(35)47;;/h4-16,22-23,28,30-31,36,43-44,46,48-49H,17-21H2,1-3H3;1H;1H2/t22-,23?,28-,30-,31-,36+,41-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 764.27 g/mol, XLogP of 4.16, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21123241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).