(4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate

C20H18N2O7 — CID 122198286

IUPAC(4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([NH3+])[C@@H]1C2
InChIInChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1
InChIKeyIBTVIYOZSFOEBW-OWYOPICZSA-N
MW398.37 g/mol
LogP-2.06
Rot. Bonds1

About (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate

(4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate (PubChem CID 122198286) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate.

Molecular Properties

Compound Name(4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
PubChem CID122198286
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name(4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([NH3+])[C@@H]1C2
InChIInChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1
InChIKeyIBTVIYOZSFOEBW-OWYOPICZSA-N
XLogP-2.06
TPSA188.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
The IUPAC name of (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate (CID 122198286) is (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate.
What is the SMILES notation for (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
The canonical SMILES for (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate is Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([NH3+])[C@@H]1C2.
What is the InChIKey of (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
The InChIKey is IBTVIYOZSFOEBW-OWYOPICZSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1.
What are the key properties of (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
(4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate has a molecular weight of 398.37 g/mol, XLogP of -2.06, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12aR)-4-azaniumyl-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate is sourced from PubChem (CID 122198286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).