(4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C25H32N2O7 — CID 126547908

IUPAC(4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCCCCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H32N2O7/c1-4-5-6-11-7-8-15(28)17-13(11)9-12-10-14-19(27(2)3)21(30)18(24(26)33)23(32)25(14,34)22(31)16(12)20(17)29/h7-8,12,14,18-19,21,28-30,34H,4-6,9-10H2,1-3H3,(H2,26,33)/t12-,14-,18?,19-,21?,25-/m0/s1
InChIKeyBVMHJXSYQIRORF-OUWLZRGOSA-N
MW472.54 g/mol
LogP0.47
Rot. Bonds5

About (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 126547908) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID126547908
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name(4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCCCCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H32N2O7/c1-4-5-6-11-7-8-15(28)17-13(11)9-12-10-14-19(27(2)3)21(30)18(24(26)33)23(32)25(14,34)22(31)16(12)20(17)29/h7-8,12,14,18-19,21,28-30,34H,4-6,9-10H2,1-3H3,(H2,26,33)/t12-,14-,18?,19-,21?,25-/m0/s1
InChIKeyBVMHJXSYQIRORF-OUWLZRGOSA-N
XLogP0.47
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 23525309
(4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 59046872
(4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 163815354
(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 137099554
(3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 67475882
(4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 142722905
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547676
(4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 157304157
(4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475573
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547848
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 72653660
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 166899368

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 126547908) is (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CCCCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is BVMHJXSYQIRORF-OUWLZRGOSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-4-5-6-11-7-8-15(28)17-13(11)9-12-10-14-19(27(2)3)21(30)18(24(26)33)23(32)25(14,34)22(31)16(12)20(17)29/h7-8,12,14,18-19,21,28-30,34H,4-6,9-10H2,1-3H3,(H2,26,33)/t12-,14-,18?,19-,21?,25-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 0.47, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 126547908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).