methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate

C61H52O20 — CID 162894777

IUPACmethyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate
SMILESCC[C@@H](C)C(=O)O[C@]1(c2ccc3c(c2O)C(=O)c2c(cc(O)c(C(=O)OC)c2C)C3=O)c2cc(O)c(C(=O)OC)c(C)c2C(=O)c2c1ccc([C@]1(OC(=O)[C@H](C)CC)c3cccc(O)c3C(=O)c3c1cc(O)c(C(=O)OC)c3C)c2O
InChIInChI=1S/C61H52O20/c1-11-23(3)55(72)80-60(30-14-13-15-36(62)47(30)53(70)41-26(6)44(58(75)78-9)38(64)21-34(41)60)33-19-18-31-48(51(33)68)54(71)42-27(7)45(59(76)79-10)39(65)22-35(42)61(31,81-56(73)24(4)12-2)32-17-16-28-46(50(32)67)52(69)40-25(5)43(57(74)77-8)37(63)20-29(40)49(28)66/h13-24,62-65,67-68H,11-12H2,1-10H3/t23-,24-,60-,61-/m1/s1
InChIKeyUBSGRMBRWCDHGU-SJSDVIOUSA-N
MW1105.07 g/mol
LogP7.83
Rot. Bonds11

About methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate

methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate (PubChem CID 162894777) has the molecular formula C61H52O20 and a molecular weight of 1105.07 g/mol. Its IUPAC name is methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate
PubChem CID162894777
Molecular FormulaC61H52O20
Molecular Weight1105.07 g/mol
Exact Mass1104.31
IUPAC Namemethyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate
SMILESCC[C@@H](C)C(=O)O[C@]1(c2ccc3c(c2O)C(=O)c2c(cc(O)c(C(=O)OC)c2C)C3=O)c2cc(O)c(C(=O)OC)c(C)c2C(=O)c2c1ccc([C@]1(OC(=O)[C@H](C)CC)c3cccc(O)c3C(=O)c3c1cc(O)c(C(=O)OC)c3C)c2O
InChIInChI=1S/C61H52O20/c1-11-23(3)55(72)80-60(30-14-13-15-36(62)47(30)53(70)41-26(6)44(58(75)78-9)38(64)21-34(41)60)33-19-18-31-48(51(33)68)54(71)42-27(7)45(59(76)79-10)39(65)22-35(42)61(31,81-56(73)24(4)12-2)32-17-16-28-46(50(32)67)52(69)40-25(5)43(57(74)77-8)37(63)20-29(40)49(28)66/h13-24,62-65,67-68H,11-12H2,1-10H3/t23-,24-,60-,61-/m1/s1
InChIKeyUBSGRMBRWCDHGU-SJSDVIOUSA-N
XLogP7.83
TPSA321.16 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001105.07
LogP ≤ 57.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate?
The IUPAC name of methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate (CID 162894777) is methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate.
What is the SMILES notation for methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate?
The canonical SMILES for methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate is CC[C@@H](C)C(=O)O[C@]1(c2ccc3c(c2O)C(=O)c2c(cc(O)c(C(=O)OC)c2C)C3=O)c2cc(O)c(C(=O)OC)c(C)c2C(=O)c2c1ccc([C@]1(OC(=O)[C@H](C)CC)c3cccc(O)c3C(=O)c3c1cc(O)c(C(=O)OC)c3C)c2O.
What is the InChIKey of methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate?
The InChIKey is UBSGRMBRWCDHGU-SJSDVIOUSA-N. The full InChI is InChI=1S/C61H52O20/c1-11-23(3)55(72)80-60(30-14-13-15-36(62)47(30)53(70)41-26(6)44(58(75)78-9)38(64)21-34(41)60)33-19-18-31-48(51(33)68)54(71)42-27(7)45(59(76)79-10)39(65)22-35(42)61(31,81-56(73)24(4)12-2)32-17-16-28-46(50(32)67)52(69)40-25(5)43(57(74)77-8)37(63)20-29(40)49(28)66/h13-24,62-65,67-68H,11-12H2,1-10H3/t23-,24-,60-,61-/m1/s1.
What are the key properties of methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate?
methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate has a molecular weight of 1105.07 g/mol, XLogP of 7.83, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R)-10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[(9R)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-[(2R)-2-methylbutanoyl]oxy-9-oxoanthracene-2-carboxylate is sourced from PubChem (CID 162894777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).