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(4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide

C22H28N2O8 — CID 142305171

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide
SMILESCN(C)C1C(O)=C(C(N)=O)C(O)[C@@]2(O)C(O)=C3C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C22H28N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15-16,19,25-29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15?,16?,19?,21+,22-/m0/s1
InChIKeyITKVSQUYSDMZQB-AYRHHTSFSA-N
MW448.47 g/mol
LogP-0.57
Rot. Bonds2

About (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide

(4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide (PubChem CID 142305171) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide
PubChem CID142305171
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name(4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide
SMILESCN(C)C1C(O)=C(C(N)=O)C(O)[C@@]2(O)C(O)=C3C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C22H28N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15-16,19,25-29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15?,16?,19?,21+,22-/m0/s1
InChIKeyITKVSQUYSDMZQB-AYRHHTSFSA-N
XLogP-0.57
TPSA187.94 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 5-0.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide (CID 142305171) is (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide is CN(C)C1C(O)=C(C(N)=O)C(O)[C@@]2(O)C(O)=C3C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.
What is the InChIKey of (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide?
The InChIKey is ITKVSQUYSDMZQB-AYRHHTSFSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15-16,19,25-29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15?,16?,19?,21+,22-/m0/s1.
What are the key properties of (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide?
(4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide has a molecular weight of 448.47 g/mol, XLogP of -0.57, 2 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 142305171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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