(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H31FN2O8 — CID 159894555

IUPAC(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(CCCCF)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C26H31FN2O8/c1-10-12-8-7-11(6-4-5-9-27)19(30)14(12)20(31)15-13(10)21(32)17-18(29(2)3)22(33)16(25(28)36)24(35)26(17,37)23(15)34/h7-8,10,13,17-18,21,30-32,35,37H,4-6,9H2,1-3H3,(H2,28,36)/t10-,13+,17+,18-,21-,26?/m0/s1
InChIKeyRVOVJAJPPWFAPE-LILUGSRLSA-N
MW518.54 g/mol
LogP0.79
Rot. Bonds6

About (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 159894555) has the molecular formula C26H31FN2O8 and a molecular weight of 518.54 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID159894555
Molecular FormulaC26H31FN2O8
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(CCCCF)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C26H31FN2O8/c1-10-12-8-7-11(6-4-5-9-27)19(30)14(12)20(31)15-13(10)21(32)17-18(29(2)3)22(33)16(25(28)36)24(35)26(17,37)23(15)34/h7-8,10,13,17-18,21,30-32,35,37H,4-6,9H2,1-3H3,(H2,28,36)/t10-,13+,17+,18-,21-,26?/m0/s1
InChIKeyRVOVJAJPPWFAPE-LILUGSRLSA-N
XLogP0.79
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158956321
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 159111261
(4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158484944
(4S,4aR,5S,5aS,6R,12aR)-9-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 97289398
(4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476087
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
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
(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
9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719215
N-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl bromide
CID 54719232
(4S,4aR,5S,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54724465

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 159894555) is (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(CCCCF)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RVOVJAJPPWFAPE-LILUGSRLSA-N. The full InChI is InChI=1S/C26H31FN2O8/c1-10-12-8-7-11(6-4-5-9-27)19(30)14(12)20(31)15-13(10)21(32)17-18(29(2)3)22(33)16(25(28)36)24(35)26(17,37)23(15)34/h7-8,10,13,17-18,21,30-32,35,37H,4-6,9H2,1-3H3,(H2,28,36)/t10-,13+,17+,18-,21-,26?/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 0.79, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R)-4-(dimethylamino)-9-(4-fluorobutyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 159894555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).