(4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H19NO7 — CID 159936133

IUPAC(4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC#CC=Cc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C23H19NO7/c1-2-3-4-10-5-6-14(25)17-13(10)8-11-7-12-9-15(26)18(22(24)30)21(29)23(12,31)20(28)16(11)19(17)27/h1,3-6,11-12,25,27,29,31H,7-9H2,(H2,24,30)/t11-,12+,23+/m1/s1
InChIKeyHZQHVLHNYAWSGT-WCBZVUCDSA-N
MW421.41 g/mol
LogP1.07
Rot. Bonds2

About (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 159936133) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID159936133
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Name(4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC#CC=Cc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C23H19NO7/c1-2-3-4-10-5-6-14(25)17-13(10)8-11-7-12-9-15(26)18(22(24)30)21(29)23(12,31)20(28)16(11)19(17)27/h1,3-6,11-12,25,27,29,31H,7-9H2,(H2,24,30)/t11-,12+,23+/m1/s1
InChIKeyHZQHVLHNYAWSGT-WCBZVUCDSA-N
XLogP1.07
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-4-methyl-3-oxopent-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505507
(4aS,5aR,12aR)-7-[(E)-2-(4-chlorophenyl)ethenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505455
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505490
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 88958214
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-piperidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698431
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698432

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 159936133) is (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C#CC=Cc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is HZQHVLHNYAWSGT-WCBZVUCDSA-N. The full InChI is InChI=1S/C23H19NO7/c1-2-3-4-10-5-6-14(25)17-13(10)8-11-7-12-9-15(26)18(22(24)30)21(29)23(12,31)20(28)16(11)19(17)27/h1,3-6,11-12,25,27,29,31H,7-9H2,(H2,24,30)/t11-,12+,23+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 1.07, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 159936133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).