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

C39H32O13 — CID 163071499

IUPACmethyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-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)c2cccc(O)c2C(=O)c2c1cc(O)c(C(=O)OC)c2C
InChIInChI=1S/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3/t15-,39+/m1/s1
InChIKeyLUBCWELSQUOSLN-RBUIJVNLSA-N
MW708.67 g/mol
LogP4.90
Rot. Bonds6

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

methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate (PubChem CID 163071499) has the molecular formula C39H32O13 and a molecular weight of 708.67 g/mol. Its IUPAC name is methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
PubChem CID163071499
Molecular FormulaC39H32O13
Molecular Weight708.67 g/mol
Exact Mass708.18
IUPAC Namemethyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-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)c2cccc(O)c2C(=O)c2c1cc(O)c(C(=O)OC)c2C
InChIInChI=1S/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3/t15-,39+/m1/s1
InChIKeyLUBCWELSQUOSLN-RBUIJVNLSA-N
XLogP4.90
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate (CID 163071499) is methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-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)c2cccc(O)c2C(=O)c2c1cc(O)c(C(=O)OC)c2C.
What is the InChIKey of methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LUBCWELSQUOSLN-RBUIJVNLSA-N. The full InChI is InChI=1S/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3/t15-,39+/m1/s1.
What are the key properties of methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 708.67 g/mol, XLogP of 4.90, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(9S)-2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-[(2R)-2-methylbutanoyl]oxy-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 163071499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).