[6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate

C44H54O17 — CID 163061947

IUPAC[6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate
SMILESCCCC(C)C=C(C)C(=O)OC1C(C)OC(OC2CCC(OC3C(=O)C(C(C)=O)C(=O)C4(O)C(=O)c5c(O)c6c(c(C)c5CC34O)C(=O)C(OC)=CC6=O)OC2C)CC1(C)O
InChIInChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,31,39-40,48,53-55H,10-13,16-17H2,1-9H3
InChIKeyKCUVVZTYBUSUNK-UHFFFAOYSA-N
MW854.90 g/mol
LogP2.64
Rot. Bonds11

About [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate

[6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate (PubChem CID 163061947) has the molecular formula C44H54O17 and a molecular weight of 854.90 g/mol. Its IUPAC name is [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate.

Molecular Properties

Compound Name[6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate
PubChem CID163061947
Molecular FormulaC44H54O17
Molecular Weight854.90 g/mol
Exact Mass854.34
IUPAC Name[6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate
SMILESCCCC(C)C=C(C)C(=O)OC1C(C)OC(OC2CCC(OC3C(=O)C(C(C)=O)C(=O)C4(O)C(=O)c5c(O)c6c(c(C)c5CC34O)C(=O)C(OC)=CC6=O)OC2C)CC1(C)O
InChIInChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,31,39-40,48,53-55H,10-13,16-17H2,1-9H3
InChIKeyKCUVVZTYBUSUNK-UHFFFAOYSA-N
XLogP2.64
TPSA255.79 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.90
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate with MolForge

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Related Compounds

(6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone
CID 154705439
(1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl) acetate
CID 72501183
(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
CID 139586535
[6-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 58767002
(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 10495914
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 53390824
[(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 117066528
(4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione
CID 123648967
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
(3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid
CID 6475510
methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate
CID 162964157
methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
CID 11786450

Frequently Asked Questions

What is the IUPAC name of [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate?
The IUPAC name of [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate (CID 163061947) is [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate.
What is the SMILES notation for [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate?
The canonical SMILES for [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate is CCCC(C)C=C(C)C(=O)OC1C(C)OC(OC2CCC(OC3C(=O)C(C(C)=O)C(=O)C4(O)C(=O)c5c(O)c6c(c(C)c5CC34O)C(=O)C(OC)=CC6=O)OC2C)CC1(C)O.
What is the InChIKey of [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate?
The InChIKey is KCUVVZTYBUSUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,31,39-40,48,53-55H,10-13,16-17H2,1-9H3.
What are the key properties of [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate?
[6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate has a molecular weight of 854.90 g/mol, XLogP of 2.64, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate is sourced from PubChem (CID 163061947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).