(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid

C46H50N2O21 — CID 58203591

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)N(C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4)CCN32)[C@H](C)O1
InChIInChI=1S/C46H50N2O21/c1-18-39-23(47-11-12-48(41(63-3)42(47)68-39)45(60)64-17-19-7-9-20(10-8-19)66-44-38(57)36(55)37(56)40(69-44)43(58)59)13-27(65-18)67-25-15-46(61,26(50)16-49)14-22-29(25)35(54)31-30(33(22)52)32(51)21-5-4-6-24(62-2)28(21)34(31)53/h4-10,18,23,25,27,36-42,44,49,52,54-57,61H,11-17H2,1-3H3,(H,58,59)/t18-,23-,25-,27-,36-,37-,38+,39+,40-,41+,42+,44+,46-/m0/s1
InChIKeyKMOJPGMQIQONJD-QOLHGSQZSA-N
MW966.90 g/mol
LogP-0.40
Rot. Bonds11

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 58203591) has the molecular formula C46H50N2O21 and a molecular weight of 966.90 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid
PubChem CID58203591
Molecular FormulaC46H50N2O21
Molecular Weight966.90 g/mol
Exact Mass966.29
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)N(C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4)CCN32)[C@H](C)O1
InChIInChI=1S/C46H50N2O21/c1-18-39-23(47-11-12-48(41(63-3)42(47)68-39)45(60)64-17-19-7-9-20(10-8-19)66-44-38(57)36(55)37(56)40(69-44)43(58)59)13-27(65-18)67-25-15-46(61,26(50)16-49)14-22-29(25)35(54)31-30(33(22)52)32(51)21-5-4-6-24(62-2)28(21)34(31)53/h4-10,18,23,25,27,36-42,44,49,52,54-57,61H,11-17H2,1-3H3,(H,58,59)/t18-,23-,25-,27-,36-,37-,38+,39+,40-,41+,42+,44+,46-/m0/s1
InChIKeyKMOJPGMQIQONJD-QOLHGSQZSA-N
XLogP-0.40
TPSA327.51 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.90
LogP ≤ 5-0.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 163254103
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-propanoyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 58203589
(2S,3S,4S,5R,6S)-6-[(2S,3R,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-amino-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169437103
pentyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate
CID 11994121
3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylic acid
CID 90707417
(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-[(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
(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
(2S,3S,4S,5R,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[[2-[3-[[3-hydroxy-2-methyl-6-[[(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]propyl]-1,3-oxazolidine-3-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59816528

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid (CID 58203591) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)N(C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4)CCN32)[C@H](C)O1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is KMOJPGMQIQONJD-QOLHGSQZSA-N. The full InChI is InChI=1S/C46H50N2O21/c1-18-39-23(47-11-12-48(41(63-3)42(47)68-39)45(60)64-17-19-7-9-20(10-8-19)66-44-38(57)36(55)37(56)40(69-44)43(58)59)13-27(65-18)67-25-15-46(61,26(50)16-49)14-22-29(25)35(54)31-30(33(22)52)32(51)21-5-4-6-24(62-2)28(21)34(31)53/h4-10,18,23,25,27,36-42,44,49,52,54-57,61H,11-17H2,1-3H3,(H,58,59)/t18-,23-,25-,27-,36-,37-,38+,39+,40-,41+,42+,44+,46-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 966.90 g/mol, XLogP of -0.40, 11 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,4R,6S,7S,9R,10R)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8-dioxa-1,11-diazatricyclo[7.4.0.02,7]tridecane-11-carbonyl]oxymethyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 58203591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).