(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

C22H26N2O7 — CID 54686995

IUPAC(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
SMILESCC1c2cccc(O)c2C(=O)C2C[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C22H26N2O7/c1-8-9-5-4-6-11(25)13(9)17(26)10-7-22(31)15(18(27)12(8)10)16(24(2)3)19(28)14(20(22)29)21(23)30/h4-6,8,10,12,15-16,18,25,27,29,31H,7H2,1-3H3,(H2,23,30)/t8?,10?,12?,15?,16-,18?,22+/m0/s1
InChIKeyWODGYNNPEAPBAD-RKLMQHRASA-N
MW430.46 g/mol
LogP-0.15
Rot. Bonds2

About (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 54686995) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
PubChem CID54686995
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
SMILESCC1c2cccc(O)c2C(=O)C2C[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C22H26N2O7/c1-8-9-5-4-6-11(25)13(9)17(26)10-7-22(31)15(18(27)12(8)10)16(24(2)3)19(28)14(20(22)29)21(23)30/h4-6,8,10,12,15-16,18,25,27,29,31H,7H2,1-3H3,(H2,23,30)/t8?,10?,12?,15?,16-,18?,22+/m0/s1
InChIKeyWODGYNNPEAPBAD-RKLMQHRASA-N
XLogP-0.15
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
CID 54682081
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
CID 175153846
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680508
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);ethanol;hydrate;dihydrochloride
CID 174862391
(4S,4aS,5aS,6S)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154723845
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 170455099
(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 95566287
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide (CID 54686995) is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide is CC1c2cccc(O)c2C(=O)C2C[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
The InChIKey is WODGYNNPEAPBAD-RKLMQHRASA-N. The full InChI is InChI=1S/C22H26N2O7/c1-8-9-5-4-6-11(25)13(9)17(26)10-7-22(31)15(18(27)12(8)10)16(24(2)3)19(28)14(20(22)29)21(23)30/h4-6,8,10,12,15-16,18,25,27,29,31H,7H2,1-3H3,(H2,23,30)/t8?,10?,12?,15?,16-,18?,22+/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 430.46 g/mol, XLogP of -0.15, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54686995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).