(2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione

C27H28O11 — CID 162953488

IUPAC(2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
SMILESCOc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC)C[C@](C)(O)C3=O
InChIInChI=1S/C27H28O11/c1-10-19(28)23(32)24(36-4)26(37-10)38-16-9-27(2,34)25(33)15-8-14-18(22(31)17(15)16)21(30)12-6-5-11(35-3)7-13(12)20(14)29/h5-8,10,16,19,23-24,26,28,31-32,34H,9H2,1-4H3/t10-,16+,19-,23+,24-,26-,27-/m0/s1
InChIKeyLVKODQTXFXSBRI-PRVBYKHNSA-N
MW528.51 g/mol
LogP1.05
Rot. Bonds4

About (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione

(2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione (PubChem CID 162953488) has the molecular formula C27H28O11 and a molecular weight of 528.51 g/mol. Its IUPAC name is (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione.

Molecular Properties

Compound Name(2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
PubChem CID162953488
Molecular FormulaC27H28O11
Molecular Weight528.51 g/mol
Exact Mass528.16
IUPAC Name(2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
SMILESCOc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC)C[C@](C)(O)C3=O
InChIInChI=1S/C27H28O11/c1-10-19(28)23(32)24(36-4)26(37-10)38-16-9-27(2,34)25(33)15-8-14-18(22(31)17(15)16)21(30)12-6-5-11(35-3)7-13(12)20(14)29/h5-8,10,16,19,23-24,26,28,31-32,34H,9H2,1-4H3/t10-,16+,19-,23+,24-,26-,27-/m0/s1
InChIKeyLVKODQTXFXSBRI-PRVBYKHNSA-N
XLogP1.05
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione with MolForge

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Related Compounds

(2S,4S)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
CID 139586946
(2R,3S,4R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
CID 15177996
(7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70396475
7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 21155562
[5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
CID 162966951
(9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 162821038
N-[(Z)-[(2R,3S,4R)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-6,11-dioxo-3,4-dihydrotetracen-1-ylidene]amino]-4-methylbenzenesulfonamide
CID 91669133
7-(4,5-dihydroxy-3-iodo-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 13491278
(7S,9S)-7-[(2R,4R,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 11828378
(7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 95709831
9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 73087930
methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 2754651

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione?
The IUPAC name of (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione (CID 162953488) is (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione.
What is the SMILES notation for (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione?
The canonical SMILES for (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione is COc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC)C[C@](C)(O)C3=O.
What is the InChIKey of (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione?
The InChIKey is LVKODQTXFXSBRI-PRVBYKHNSA-N. The full InChI is InChI=1S/C27H28O11/c1-10-19(28)23(32)24(36-4)26(37-10)38-16-9-27(2,34)25(33)15-8-14-18(22(31)17(15)16)21(30)12-6-5-11(35-3)7-13(12)20(14)29/h5-8,10,16,19,23-24,26,28,31-32,34H,9H2,1-4H3/t10-,16+,19-,23+,24-,26-,27-/m0/s1.
What are the key properties of (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione?
(2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione has a molecular weight of 528.51 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione is sourced from PubChem (CID 162953488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).