(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C23H28N4O6 — CID 175666276

IUPAC(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILES[H]/N=C1\C2C(=O)c3c(O)ccc(N(C)C)c3C[C@H]2C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]12O
InChIInChI=1S/C23H28N4O6/c1-26(2)12-5-6-13(28)15-10(12)7-9-8-11-17(27(3)4)19(30)16(22(25)32)21(31)23(11,33)20(24)14(9)18(15)29/h5-6,9,11,14,17,24,28,31,33H,7-8H2,1-4H3,(H2,25,32)/b24-20+/t9-,11-,14?,17-,23-/m0/s1
InChIKeyISXPJAGOFSZVMQ-VYZVVNINSA-N
MW456.50 g/mol
LogP0.01
Rot. Bonds3

About (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 175666276) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID175666276
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILES[H]/N=C1\C2C(=O)c3c(O)ccc(N(C)C)c3C[C@H]2C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]12O
InChIInChI=1S/C23H28N4O6/c1-26(2)12-5-6-13(28)15-10(12)7-9-8-11-17(27(3)4)19(30)16(22(25)32)21(31)23(11,33)20(24)14(9)18(15)29/h5-6,9,11,14,17,24,28,31,33H,7-8H2,1-4H3,(H2,25,32)/b24-20+/t9-,11-,14?,17-,23-/m0/s1
InChIKeyISXPJAGOFSZVMQ-VYZVVNINSA-N
XLogP0.01
TPSA168.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;oxalic acid
CID 137198510
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid
CID 137157222
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid
CID 175151376
(4R,4aR,5aS,12aS)-12a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 171726300
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-(hydroxyamino)-N-(methoxyamino)hydroxylamine
CID 175236701

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 175666276) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is [H]/N=C1\C2C(=O)c3c(O)ccc(N(C)C)c3C[C@H]2C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]12O.
What is the InChIKey of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is ISXPJAGOFSZVMQ-VYZVVNINSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-26(2)12-5-6-13(28)15-10(12)7-9-8-11-17(27(3)4)19(30)16(22(25)32)21(31)23(11,33)20(24)14(9)18(15)29/h5-6,9,11,14,17,24,28,31,33H,7-8H2,1-4H3,(H2,25,32)/b24-20+/t9-,11-,14?,17-,23-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 0.01, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 175666276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).