(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

C27H28O12 — CID 139586946

IUPAC(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
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](OC1OC(C)C(O)C(O)C1OC)C[C@](C)(O)C3=O
InChIInChI=1S/C27H28O12/c1-9-19(29)23(33)24(37-4)26(38-9)39-15-8-27(2,35)25(34)13-7-12-18(22(32)17(13)15)21(31)16-11(20(12)30)5-10(36-3)6-14(16)28/h5-7,9,15,19,23-24,26,28-29,32-33,35H,8H2,1-4H3/t9?,15-,19?,23?,24?,26?,27-/m0/s1
InChIKeyAQFADKCFMXAMRX-LMGOOAFDSA-N
MW544.51 g/mol
LogP0.76
Rot. Bonds4

About (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

(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 (PubChem CID 139586946) has the molecular formula C27H28O12 and a molecular weight of 544.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139586946
Molecular FormulaC27H28O12
Molecular Weight544.51 g/mol
Exact Mass544.16
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](OC1OC(C)C(O)C(O)C1OC)C[C@](C)(O)C3=O
InChIInChI=1S/C27H28O12/c1-9-19(29)23(33)24(37-4)26(38-9)39-15-8-27(2,35)25(34)13-7-12-18(22(32)17(13)15)21(31)16-11(20(12)30)5-10(36-3)6-14(16)28/h5-7,9,15,19,23-24,26,28-29,32-33,35H,8H2,1-4H3/t9?,15-,19?,23?,24?,26?,27-/m0/s1
InChIKeyAQFADKCFMXAMRX-LMGOOAFDSA-N
XLogP0.76
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
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
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
1,8-dihydroxy-3-methyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938393
(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
(10R)-1,11-dihydroxy-3,9-dimethoxy-8,8,9-trimethyl-10-propan-2-yloxy-7,10-dihydrotetracene-5,12-dione
CID 130194205
(7R,8S,9R)-4,6,9-trihydroxy-2,8-dimethoxy-9-methyl-7-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 130194203
(2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
CID 90772447
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
2,4,5,7,9-pentahydroxy-2-methyl-3,4-dihydronaphtho[2,3-g]chromene-6,11-dione
CID 10642118
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](OC1OC(C)C(O)C(O)C1OC)C[C@](C)(O)C3=O.
What is the InChIKey of (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?
The InChIKey is AQFADKCFMXAMRX-LMGOOAFDSA-N. The full InChI is InChI=1S/C27H28O12/c1-9-19(29)23(33)24(37-4)26(38-9)39-15-8-27(2,35)25(34)13-7-12-18(22(32)17(13)15)21(31)16-11(20(12)30)5-10(36-3)6-14(16)28/h5-7,9,15,19,23-24,26,28-29,32-33,35H,8H2,1-4H3/t9?,15-,19?,23?,24?,26?,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.51 g/mol, XLogP of 0.76, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139586946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).