[6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

C56H76O25 — CID 162821128

About [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

[6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 162821128) has the molecular formula C56H76O25 and a molecular weight of 1149.20 g/mol. Its IUPAC name is [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
• PubChem CID: 162821128
• Molecular Formula: C56H76O25
• Molecular Weight: 1149.20 g/mol
• Exact Mass: 1148.47
• IUPAC Name: [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
• SMILES: COC1C(O)CC(OC2CC(Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@]3(OC4CC(OC6CC(OC7CC(C)(O)C(OC(C)=O)C(C)O7)C(O)C(C)O6)C(O)C(C)O4)C(O)=C(C(C)=O)C(=O)[C@H](OC)C3C5)OC(C)C2O)OC1C
• InChI: InChI=1S/C56H76O25/c1-20-32(77-37-16-33(45(61)22(3)71-37)78-36-15-31(59)50(69-10)25(6)74-36)14-29-12-28-13-30-51(70-11)49(65)41(21(2)57)52(66)56(30,53(67)43(28)48(64)42(29)44(20)60)81-39-18-35(47(63)24(5)73-39)79-38-17-34(46(62)23(4)72-38)80-40-19-55(9,68)54(26(7)75-40)76-27(8)58/h12,14,22-26,30-31,33-40,45-47,50-51,54,59-64,66,68H,13,15-19H2,1-11H3/t22?,23?,24?,25?,26?,30?,31?,33?,34?,35?,36?,37?,38?,39?,40?,45?,46?,47?,50?,51-,54?,55?,56-/m1/s1
• InChIKey: PJPSGBVWISJBEF-CTJDDQIMSA-N
• XLogP: 2.02
• TPSA: 350.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.20
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

The IUPAC name of [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (CID 162821128) is [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

The canonical SMILES for [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is COC1C(O)CC(OC2CC(Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@]3(OC4CC(OC6CC(OC7CC(C)(O)C(OC(C)=O)C(C)O7)C(O)C(C)O6)C(O)C(C)O4)C(O)=C(C(C)=O)C(=O)[C@H](OC)C3C5)OC(C)C2O)OC1C.

What is the InChIKey of [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

The InChIKey is PJPSGBVWISJBEF-CTJDDQIMSA-N. The full InChI is InChI=1S/C56H76O25/c1-20-32(77-37-16-33(45(61)22(3)71-37)78-36-15-31(59)50(69-10)25(6)74-36)14-29-12-28-13-30-51(70-11)49(65)41(21(2)57)52(66)56(30,53(67)43(28)48(64)42(29)44(20)60)81-39-18-35(47(63)24(5)73-39)79-38-17-34(46(62)23(4)72-38)80-40-19-55(9,68)54(26(7)75-40)76-27(8)58/h12,14,22-26,30-31,33-40,45-47,50-51,54,59-64,66,68H,13,15-19H2,1-11H3/t22?,23?,24?,25?,26?,30?,31?,33?,34?,35?,36?,37?,38?,39?,40?,45?,46?,47?,50?,51-,54?,55?,56-/m1/s1.

What are the key properties of [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

[6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 1149.20 g/mol, XLogP of 2.02, 14 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[6-[[(1R,4aR)-3-acetyl-4,6,7-trihydroxy-9-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-methoxy-8-methyl-2,5-dioxo-12,12a-dihydro-1H-tetracen-4a-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 162821128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).