(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

C33H37NO16 — CID 169437103

IUPAC(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1CC(N)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1
InChIInChI=1S/C33H37NO16/c1-10-29(49-32-28(42)26(40)27(41)30(50-32)31(43)44)14(34)7-17(47-10)48-16-9-33(45,11(2)35)8-13-19(16)25(39)21-20(23(13)37)22(36)12-5-4-6-15(46-3)18(12)24(21)38/h4-6,10,14,16-17,26-30,32,37,39-42,45H,7-9,34H2,1-3H3,(H,43,44)/t10-,14?,16-,17-,26-,27-,28+,29-,30-,32-,33-/m0/s1
InChIKeyRWTXMWGFENVLOX-CMOVEYSWSA-N
MW703.65 g/mol
LogP-1.05
Rot. Bonds7

About (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

(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 (PubChem CID 169437103) has the molecular formula C33H37NO16 and a molecular weight of 703.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169437103
Molecular FormulaC33H37NO16
Molecular Weight703.65 g/mol
Exact Mass703.21
IUPAC Name(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1CC(N)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1
InChIInChI=1S/C33H37NO16/c1-10-29(49-32-28(42)26(40)27(41)30(50-32)31(43)44)14(34)7-17(47-10)48-16-9-33(45,11(2)35)8-13-19(16)25(39)21-20(23(13)37)22(36)12-5-4-6-15(46-3)18(12)24(21)38/h4-6,10,14,16-17,26-30,32,37,39-42,45H,7-9,34H2,1-3H3,(H,43,44)/t10-,14?,16-,17-,26-,27-,28+,29-,30-,32-,33-/m0/s1
InChIKeyRWTXMWGFENVLOX-CMOVEYSWSA-N
XLogP-1.05
TPSA282.06 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.65
LogP ≤ 5-1.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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)-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 with MolForge

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Related Compounds

9-acetyl-7-[4-amino-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 4013
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462
bis((7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione);dihydrochloride
CID 174921893
(9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 176525761
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydron
CID 67939052
(7S,9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 57339154
(7R,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134733719
(7S,9S)-9-acetyl-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134694623
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 11319864
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835410
(9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 6712214
(2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
CID 46781108

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1CC(N)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1.
What is the InChIKey of (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?
The InChIKey is RWTXMWGFENVLOX-CMOVEYSWSA-N. The full InChI is InChI=1S/C33H37NO16/c1-10-29(49-32-28(42)26(40)27(41)30(50-32)31(43)44)14(34)7-17(47-10)48-16-9-33(45,11(2)35)8-13-19(16)25(39)21-20(23(13)37)22(36)12-5-4-6-15(46-3)18(12)24(21)38/h4-6,10,14,16-17,26-30,32,37,39-42,45H,7-9,34H2,1-3H3,(H,43,44)/t10-,14?,16-,17-,26-,27-,28+,29-,30-,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 703.65 g/mol, XLogP of -1.05, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169437103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).