(4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide

C22H25ClN2O7 — CID 54708235

IUPAC(4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3[C@@H](Cl)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C22H25ClN2O7/c1-21(31)8-5-4-6-11(26)12(8)15(23)13-9(21)7-10-16(25(2)3)17(27)14(20(24)30)19(29)22(10,32)18(13)28/h4-6,9-10,15-16,26,28-29,31-32H,7H2,1-3H3,(H2,24,30)/t9-,10-,15-,16-,21+,22-/m0/s1
InChIKeyNXSRXNNVLGEGOV-YJCFMPFXSA-N
MW464.90 g/mol
LogP0.88
Rot. Bonds2

About (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54708235) has the molecular formula C22H25ClN2O7 and a molecular weight of 464.90 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54708235
Molecular FormulaC22H25ClN2O7
Molecular Weight464.90 g/mol
Exact Mass464.14
IUPAC Name(4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3[C@@H](Cl)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C22H25ClN2O7/c1-21(31)8-5-4-6-11(26)12(8)15(23)13-9(21)7-10-16(25(2)3)17(27)14(20(24)30)19(29)22(10,32)18(13)28/h4-6,9-10,15-16,26,28-29,31-32H,7H2,1-3H3,(H2,24,30)/t9-,10-,15-,16-,21+,22-/m0/s1
InChIKeyNXSRXNNVLGEGOV-YJCFMPFXSA-N
XLogP0.88
TPSA164.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 50.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methanol
CID 174441772
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;iodomethane
CID 69257284
magnesium;(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydride;dihydrochloride
CID 173408581
(6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid
CID 146156964
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;silicic acid;hydrochloride
CID 175306445
(4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58857076
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methyl hydrogen sulfate
CID 88505913
(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
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 54692953
(4S,4aS,5aS,6S,11aR,12R,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
CID 95401043

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide (CID 54708235) is (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3[C@@H](Cl)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NXSRXNNVLGEGOV-YJCFMPFXSA-N. The full InChI is InChI=1S/C22H25ClN2O7/c1-21(31)8-5-4-6-11(26)12(8)15(23)13-9(21)7-10-16(25(2)3)17(27)14(20(24)30)19(29)22(10,32)18(13)28/h4-6,9-10,15-16,26,28-29,31-32H,7H2,1-3H3,(H2,24,30)/t9-,10-,15-,16-,21+,22-/m0/s1.
What are the key properties of (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 464.90 g/mol, XLogP of 0.88, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,6S,11R,12aR)-11-chloro-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3-oxo-4a,5,5a,11-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54708235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).