(12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one

C38H26O10 — CID 166634380

IUPAC(12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one
SMILESCc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1[C@@H]3[C@H]1c2cc(O)cc(O)c2C(=O)c2c1cc1cc(O)cc(C)c1c2O
InChIInChI=1S/C38H26O10/c1-13-3-17(39)5-15-7-21-29(23-9-19(41)11-25(43)31(23)37(47)33(21)35(45)27(13)15)30-22-8-16-6-18(40)4-14(2)28(16)36(46)34(22)38(48)32-24(30)10-20(42)12-26(32)44/h3-12,29-30,39-46H,1-2H3/t29-,30-/m1/s1
InChIKeyKFIKPAUXDQJXEH-LOYHVIPDSA-N
MW642.62 g/mol
LogP6.31
Rot. Bonds1

About (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one

(12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one (PubChem CID 166634380) has the molecular formula C38H26O10 and a molecular weight of 642.62 g/mol. Its IUPAC name is (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one.

Molecular Properties

Compound Name(12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one
PubChem CID166634380
Molecular FormulaC38H26O10
Molecular Weight642.62 g/mol
Exact Mass642.15
IUPAC Name(12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one
SMILESCc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1[C@@H]3[C@H]1c2cc(O)cc(O)c2C(=O)c2c1cc1cc(O)cc(C)c1c2O
InChIInChI=1S/C38H26O10/c1-13-3-17(39)5-15-7-21-29(23-9-19(41)11-25(43)31(23)37(47)33(21)35(45)27(13)15)30-22-8-16-6-18(40)4-14(2)28(16)36(46)34(22)38(48)32-24(30)10-20(42)12-26(32)44/h3-12,29-30,39-46H,1-2H3/t29-,30-/m1/s1
InChIKeyKFIKPAUXDQJXEH-LOYHVIPDSA-N
XLogP6.31
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 56.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one?
The IUPAC name of (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one (CID 166634380) is (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one.
What is the SMILES notation for (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one?
The canonical SMILES for (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one is Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1[C@@H]3[C@H]1c2cc(O)cc(O)c2C(=O)c2c1cc1cc(O)cc(C)c1c2O.
What is the InChIKey of (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one?
The InChIKey is KFIKPAUXDQJXEH-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H26O10/c1-13-3-17(39)5-15-7-21-29(23-9-19(41)11-25(43)31(23)37(47)33(21)35(45)27(13)15)30-22-8-16-6-18(40)4-14(2)28(16)36(46)34(22)38(48)32-24(30)10-20(42)12-26(32)44/h3-12,29-30,39-46H,1-2H3/t29-,30-/m1/s1.
What are the key properties of (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one?
(12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one has a molecular weight of 642.62 g/mol, XLogP of 6.31, 1 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one is sourced from PubChem (CID 166634380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).