(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

C24H29ClN2O7 — CID 54741848

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
SMILESCC(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12.Cl
InChIInChI=1S/C24H28N2O7.ClH/c1-9(2)15-12-8-10-7-11-13(26(3)4)5-6-14(27)17(11)20(29)16(10)21(30)24(12,33)22(31)18(19(15)28)23(25)32;/h5-6,9-10,12,15,27,29,31,33H,7-8H2,1-4H3,(H2,25,32);1H/t10-,12-,15?,24-;/m0./s1
InChIKeyJOHUZDQCGDFFJE-PMZKPNFASA-N
MW492.96 g/mol
LogP1.79
Rot. Bonds3

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (PubChem CID 54741848) has the molecular formula C24H29ClN2O7 and a molecular weight of 492.96 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
PubChem CID54741848
Molecular FormulaC24H29ClN2O7
Molecular Weight492.96 g/mol
Exact Mass492.17
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
SMILESCC(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12.Cl
InChIInChI=1S/C24H28N2O7.ClH/c1-9(2)15-12-8-10-7-11-13(26(3)4)5-6-14(27)17(11)20(29)16(10)21(30)24(12,33)22(31)18(19(15)28)23(25)32;/h5-6,9-10,12,15,27,29,31,33H,7-8H2,1-4H3,(H2,25,32);1H/t10-,12-,15?,24-;/m0./s1
InChIKeyJOHUZDQCGDFFJE-PMZKPNFASA-N
XLogP1.79
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (CID 54741848) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is CC(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12.Cl.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The InChIKey is JOHUZDQCGDFFJE-PMZKPNFASA-N. The full InChI is InChI=1S/C24H28N2O7.ClH/c1-9(2)15-12-8-10-7-11-13(26(3)4)5-6-14(27)17(11)20(29)16(10)21(30)24(12,33)22(31)18(19(15)28)23(25)32;/h5-6,9-10,12,15,27,29,31,33H,7-8H2,1-4H3,(H2,25,32);1H/t10-,12-,15?,24-;/m0./s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 492.96 g/mol, XLogP of 1.79, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 54741848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).