(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H27N3O8 — CID 59725513

IUPAC(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(C=O)c(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/C24H27N3O8/c1-26(2)13-7-10(8-28)18(29)15-11(13)5-9-6-12-17(27(3)4)20(31)16(23(25)34)22(33)24(12,35)21(32)14(9)19(15)30/h7-9,12,17,29-30,33,35H,5-6H2,1-4H3,(H2,25,34)/t9-,12-,17+,24-/m0/s1
InChIKeyHEIMTHFPOOXAEQ-XSNRUNTRSA-N
MW485.49 g/mol
LogP-0.16
Rot. Bonds4

About (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59725513) has the molecular formula C24H27N3O8 and a molecular weight of 485.49 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59725513
Molecular FormulaC24H27N3O8
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(C=O)c(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/C24H27N3O8/c1-26(2)13-7-10(8-28)18(29)15-11(13)5-9-6-12-17(27(3)4)20(31)16(23(25)34)22(33)24(12,35)21(32)14(9)19(15)30/h7-9,12,17,29-30,33,35H,5-6H2,1-4H3,(H2,25,34)/t9-,12-,17+,24-/m0/s1
InChIKeyHEIMTHFPOOXAEQ-XSNRUNTRSA-N
XLogP-0.16
TPSA181.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde
CID 59518778
(4S,12aR)-7-bromo-4-(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59864217
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
[(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium
CID 59144436
(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158535574
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitroso-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118391242
(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 160554995
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(oxomethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;yttrium
CID 89048022
(4S,4aS,5aR,12aR)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 68636951
(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163593987
(4R,4aS,5aR,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 131634028

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59725513) is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(C=O)c(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 (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is HEIMTHFPOOXAEQ-XSNRUNTRSA-N. The full InChI is InChI=1S/C24H27N3O8/c1-26(2)13-7-10(8-28)18(29)15-11(13)5-9-6-12-17(27(3)4)20(31)16(23(25)34)22(33)24(12,35)21(32)14(9)19(15)30/h7-9,12,17,29-30,33,35H,5-6H2,1-4H3,(H2,25,34)/t9-,12-,17+,24-/m0/s1.
What are the key properties of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 485.49 g/mol, XLogP of -0.16, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59725513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).