N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C79H99NO28 — CID 162238172

IUPACN-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](CC(=O)CCC(=O)NCCOCCOCCC(C)(C)C)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(=O)CCC(=O)CC(C)(C)C)[C@H](O)[C@H](C)O1
InChIInChI=1S/C42H55NO15.C37H44O13/c1-22-36(48)23(17-24(45)9-10-30(47)43-12-14-56-16-15-55-13-11-41(2,3)4)18-31(57-22)58-28-20-42(53,29(46)21-44)19-26-33(28)40(52)35-34(38(26)50)37(49)25-7-6-8-27(54-5)32(25)39(35)51;1-17-31(42)18(11-19(39)9-10-20(40)13-36(2,3)4)12-26(49-17)50-24-15-37(47,25(41)16-38)14-22-28(24)35(46)30-29(33(22)44)32(43)21-7-6-8-23(48-5)27(21)34(30)45/h6-8,22-23,28,31,36,44,48,50,52-53H,9-21H2,1-5H3,(H,43,47);6-8,17-18,24,26,31,38,42,44,46-47H,9-16H2,1-5H3/t22-,23-,28-,31?,36+,42-;17-,18-,24-,26-,31+,37-/m00/s1
InChIKeyZWIPDAYOIQOEJG-BOQOSKQPSA-N
MW1510.64 g/mol
LogP5.65
Rot. Bonds29

About N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 162238172) has the molecular formula C79H99NO28 and a molecular weight of 1510.64 g/mol. Its IUPAC name is N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound NameN-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID162238172
Molecular FormulaC79H99NO28
Molecular Weight1510.64 g/mol
Exact Mass1509.64
IUPAC NameN-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](CC(=O)CCC(=O)NCCOCCOCCC(C)(C)C)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(=O)CCC(=O)CC(C)(C)C)[C@H](O)[C@H](C)O1
InChIInChI=1S/C42H55NO15.C37H44O13/c1-22-36(48)23(17-24(45)9-10-30(47)43-12-14-56-16-15-55-13-11-41(2,3)4)18-31(57-22)58-28-20-42(53,29(46)21-44)19-26-33(28)40(52)35-34(38(26)50)37(49)25-7-6-8-27(54-5)32(25)39(35)51;1-17-31(42)18(11-19(39)9-10-20(40)13-36(2,3)4)12-26(49-17)50-24-15-37(47,25(41)16-38)14-22-28(24)35(46)30-29(33(22)44)32(43)21-7-6-8-23(48-5)27(21)34(30)45/h6-8,22-23,28,31,36,44,48,50,52-53H,9-21H2,1-5H3,(H,43,47);6-8,17-18,24,26,31,38,42,44,46-47H,9-16H2,1-5H3/t22-,23-,28-,31?,36+,42-;17-,18-,24-,26-,31+,37-/m00/s1
InChIKeyZWIPDAYOIQOEJG-BOQOSKQPSA-N
XLogP5.65
TPSA458.87 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001510.64
LogP ≤ 55.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

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 N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

(7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-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 158523097
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 160770402
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 165025687
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
N-[(2S,3S,4S)-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]-4-oxohexanamide
CID 155711049
(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,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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-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 162238172) is N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-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)CO)C[C@@H]3OC1C[C@H](CC(=O)CCC(=O)NCCOCCOCCC(C)(C)C)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(=O)CCC(=O)CC(C)(C)C)[C@H](O)[C@H](C)O1.
What is the InChIKey of N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is ZWIPDAYOIQOEJG-BOQOSKQPSA-N. The full InChI is InChI=1S/C42H55NO15.C37H44O13/c1-22-36(48)23(17-24(45)9-10-30(47)43-12-14-56-16-15-55-13-11-41(2,3)4)18-31(57-22)58-28-20-42(53,29(46)21-44)19-26-33(28)40(52)35-34(38(26)50)37(49)25-7-6-8-27(54-5)32(25)39(35)51;1-17-31(42)18(11-19(39)9-10-20(40)13-36(2,3)4)12-26(49-17)50-24-15-37(47,25(41)16-38)14-22-28(24)35(46)30-29(33(22)44)32(43)21-7-6-8-23(48-5)27(21)34(30)45/h6-8,22-23,28,31,36,44,48,50,52-53H,9-21H2,1-5H3,(H,43,47);6-8,17-18,24,26,31,38,42,44,46-47H,9-16H2,1-5H3/t22-,23-,28-,31?,36+,42-;17-,18-,24-,26-,31+,37-/m00/s1.
What are the key properties of N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 1510.64 g/mol, XLogP of 5.65, 29 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-5-[(2S,3S,4R)-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]-4-oxopentanamide;(7S,9S)-7-[(2R,4R,5S,6S)-4-(7,7-dimethyl-2,5-dioxooctyl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 162238172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).