(4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide

C23H28N2O6 — CID 146657254

IUPAC(4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide
SMILESC=C[C@H]1C2CC=CC(O)=C2C(O)=C2C(=O)C3C(O)C(C(N)=O)=C(O)[C@@H](NCC)[C@@H]3CC21
InChIInChI=1S/C23H28N2O6/c1-3-9-10-6-5-7-13(26)14(10)19(27)15-11(9)8-12-16(20(15)28)21(29)17(23(24)31)22(30)18(12)25-4-2/h3,5,7,9-12,16,18,21,25-27,29-30H,1,4,6,8H2,2H3,(H2,24,31)/t9-,10?,11?,12+,16?,18-,21?/m0/s1
InChIKeyALDDJPDGQFFSFH-SEFLQJFGSA-N
MW428.49 g/mol
LogP1.47
Rot. Bonds4

About (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide

(4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide (PubChem CID 146657254) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide
PubChem CID146657254
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide
SMILESC=C[C@H]1C2CC=CC(O)=C2C(O)=C2C(=O)C3C(O)C(C(N)=O)=C(O)[C@@H](NCC)[C@@H]3CC21
InChIInChI=1S/C23H28N2O6/c1-3-9-10-6-5-7-13(26)14(10)19(27)15-11(9)8-12-16(20(15)28)21(29)17(23(24)31)22(30)18(12)25-4-2/h3,5,7,9-12,16,18,21,25-27,29-30H,1,4,6,8H2,2H3,(H2,24,31)/t9-,10?,11?,12+,16?,18-,21?/m0/s1
InChIKeyALDDJPDGQFFSFH-SEFLQJFGSA-N
XLogP1.47
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide with MolForge

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Related Compounds

(7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide
CID 70804507
(4S)-4-(dimethylamino)-1,1,3,8-tetrahydroxy-6,7-dimethylidene-9-oxo-4,4a,5,9a,10,10a-hexahydroanthracene-2-carboxamide
CID 88980383
4-(dimethylamino)-3,10,11-trihydroxy-10a-methyl-1,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6,10,12a-hexahydro-4H-tetracene-2-carboxamide
CID 164002765
(4R,5S,6R)-4-(dimethylamino)-3,5,10,12-tetrahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a,6,6a,10a,12a-octahydrotetracene-2-carboxamide
CID 101757279

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide (CID 146657254) is (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide is C=C[C@H]1C2CC=CC(O)=C2C(O)=C2C(=O)C3C(O)C(C(N)=O)=C(O)[C@@H](NCC)[C@@H]3CC21.
What is the InChIKey of (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide?
The InChIKey is ALDDJPDGQFFSFH-SEFLQJFGSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-3-9-10-6-5-7-13(26)14(10)19(27)15-11(9)8-12-16(20(15)28)21(29)17(23(24)31)22(30)18(12)25-4-2/h3,5,7,9-12,16,18,21,25-27,29-30H,1,4,6,8H2,2H3,(H2,24,31)/t9-,10?,11?,12+,16?,18-,21?/m0/s1.
What are the key properties of (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide?
(4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 1.47, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 146657254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).