(4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H20ClNO6 — CID 88958154

IUPAC(4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C(Cl)c1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(C)=C1C2=O
InChIInChI=1S/C22H20ClNO6/c1-8-16-10(5-11-7-15(26)18(21(24)29)20(28)22(8,11)30)6-13-12(9(2)23)3-4-14(25)17(13)19(16)27/h3-4,10-11,25,28,30H,2,5-7H2,1H3,(H2,24,29)/t10-,11+,22-/m1/s1
InChIKeyBMJXXKCJBULWFO-NFULHVNHSA-N
MW429.86 g/mol
LogP2.29
Rot. Bonds2

About (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 88958154) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID88958154
Molecular FormulaC22H20ClNO6
Molecular Weight429.86 g/mol
Exact Mass429.10
IUPAC Name(4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C(Cl)c1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(C)=C1C2=O
InChIInChI=1S/C22H20ClNO6/c1-8-16-10(5-11-7-15(26)18(21(24)29)20(28)22(8,11)30)6-13-12(9(2)23)3-4-14(25)17(13)19(16)27/h3-4,10-11,25,28,30H,2,5-7H2,1H3,(H2,24,29)/t10-,11+,22-/m1/s1
InChIKeyBMJXXKCJBULWFO-NFULHVNHSA-N
XLogP2.29
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648096
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
(4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118952050
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647867
(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
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
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-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647395

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 88958154) is (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=C(Cl)c1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(C)=C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BMJXXKCJBULWFO-NFULHVNHSA-N. The full InChI is InChI=1S/C22H20ClNO6/c1-8-16-10(5-11-7-15(26)18(21(24)29)20(28)22(8,11)30)6-13-12(9(2)23)3-4-14(25)17(13)19(16)27/h3-4,10-11,25,28,30H,2,5-7H2,1H3,(H2,24,29)/t10-,11+,22-/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 429.86 g/mol, XLogP of 2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 88958154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).