(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H26N2O7 — CID 54682203

IUPAC(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C27H26N2O7/c1-29(2)21-15-11-14-17(12-7-4-3-5-8-12)13-9-6-10-16(30)18(13)22(31)19(14)24(33)27(15,36)25(34)20(23(21)32)26(28)35/h3-10,14-15,17,21,30-31,34,36H,11H2,1-2H3,(H2,28,35)/t14-,15+,17+,21+,27+/m1/s1
InChIKeyKJGIQDBESFINAT-CYXIMNPOSA-N
MW490.51 g/mol
LogP1.55
Rot. Bonds3

About (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54682203) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54682203
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C27H26N2O7/c1-29(2)21-15-11-14-17(12-7-4-3-5-8-12)13-9-6-10-16(30)18(13)22(31)19(14)24(33)27(15,36)25(34)20(23(21)32)26(28)35/h3-10,14-15,17,21,30-31,34,36H,11H2,1-2H3,(H2,28,35)/t14-,15+,17+,21+,27+/m1/s1
InChIKeyKJGIQDBESFINAT-CYXIMNPOSA-N
XLogP1.55
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54682203) is (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-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(O)c4c(O)cccc4[C@H](c4ccccc4)[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KJGIQDBESFINAT-CYXIMNPOSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-29(2)21-15-11-14-17(12-7-4-3-5-8-12)13-9-6-10-16(30)18(13)22(31)19(14)24(33)27(15,36)25(34)20(23(21)32)26(28)35/h3-10,14-15,17,21,30-31,34,36H,11H2,1-2H3,(H2,28,35)/t14-,15+,17+,21+,27+/m1/s1.
What are the key properties of (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 1.55, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54682203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).