(7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C40H53NO15 — CID 162996227

IUPAC(7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C40H53NO15/c1-7-40(50)15-24(29-32(39(40)49)36(48)30-31(35(29)47)34(46)28-19(33(30)45)9-8-10-22(28)43)54-26-13-20(41(5)6)37(17(3)52-26)56-27-14-23(44)38(18(4)53-27)55-25-12-11-21(42)16(2)51-25/h8-10,16-18,20-21,23-27,37-39,42-44,47-50H,7,11-15H2,1-6H3/t16?,17?,18?,20?,21?,23?,24-,25?,26?,27?,37?,38?,39+,40+/m0/s1
InChIKeyORPATGRWFRNUDF-JJRMESFASA-N
MW787.86 g/mol
LogP2.43
Rot. Bonds8

About (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 162996227) has the molecular formula C40H53NO15 and a molecular weight of 787.86 g/mol. Its IUPAC name is (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID162996227
Molecular FormulaC40H53NO15
Molecular Weight787.86 g/mol
Exact Mass787.34
IUPAC Name(7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C40H53NO15/c1-7-40(50)15-24(29-32(39(40)49)36(48)30-31(35(29)47)34(46)28-19(33(30)45)9-8-10-22(28)43)54-26-13-20(41(5)6)37(17(3)52-26)56-27-14-23(44)38(18(4)53-27)55-25-12-11-21(42)16(2)51-25/h8-10,16-18,20-21,23-27,37-39,42-44,47-50H,7,11-15H2,1-6H3/t16?,17?,18?,20?,21?,23?,24-,25?,26?,27?,37?,38?,39+,40+/m0/s1
InChIKeyORPATGRWFRNUDF-JJRMESFASA-N
XLogP2.43
TPSA234.37 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.86
LogP ≤ 52.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

(7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163051032
(7S,9R,10R)-7,10-bis[[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162922135
(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163026531
(7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163054680
(7S,9R,10R)-7-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163052764
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163114149
(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
CID 90657517
methyl (1R,2R,4S)-4-[(5S,6S)-4-(dimethylamino)-5-[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 123134262
methyl (1R,2R,4S)-4-[(2S,4S,5S,6R)-4-(dimethylamino)-5-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 124747801
(9R,10R)-10-[(2R,4R,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163093345
methyl (1R,2R,4S)-4-[(2R,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride
CID 118117750
(9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162908383

Frequently Asked Questions

What is the IUPAC name of (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 162996227) is (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is ORPATGRWFRNUDF-JJRMESFASA-N. The full InChI is InChI=1S/C40H53NO15/c1-7-40(50)15-24(29-32(39(40)49)36(48)30-31(35(29)47)34(46)28-19(33(30)45)9-8-10-22(28)43)54-26-13-20(41(5)6)37(17(3)52-26)56-27-14-23(44)38(18(4)53-27)55-25-12-11-21(42)16(2)51-25/h8-10,16-18,20-21,23-27,37-39,42-44,47-50H,7,11-15H2,1-6H3/t16?,17?,18?,20?,21?,23?,24-,25?,26?,27?,37?,38?,39+,40+/m0/s1.
What are the key properties of (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 787.86 g/mol, XLogP of 2.43, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R,10R)-7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 162996227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).