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

C24H28N4O8 — CID 54712256

IUPAC(4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C24H28N4O8/c1-27(2)13-7-12(26-8-29)18(30)15-10(13)5-9-6-11-17(28(3)4)20(32)16(23(25)35)22(34)24(11,36)21(33)14(9)19(15)31/h7-9,11,17,30-31,34,36H,5-6H2,1-4H3,(H2,25,35)(H,26,29)/t9?,11?,17-,24-/m0/s1
InChIKeyMPMSQAABFUIUGI-LTBFSZESSA-N
MW500.51 g/mol
LogP-0.40
Rot. Bonds5

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

(4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54712256) has the molecular formula C24H28N4O8 and a molecular weight of 500.51 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54712256
Molecular FormulaC24H28N4O8
Molecular Weight500.51 g/mol
Exact Mass500.19
IUPAC Name(4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C24H28N4O8/c1-27(2)13-7-12(26-8-29)18(30)15-10(13)5-9-6-11-17(28(3)4)20(32)16(23(25)35)22(34)24(11,36)21(33)14(9)19(15)31/h7-9,11,17,30-31,34,36H,5-6H2,1-4H3,(H2,25,35)(H,26,29)/t9?,11?,17-,24-/m0/s1
InChIKeyMPMSQAABFUIUGI-LTBFSZESSA-N
XLogP-0.40
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54712256) is (4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC=O)c(O)c2c1CC1CC3[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,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MPMSQAABFUIUGI-LTBFSZESSA-N. The full InChI is InChI=1S/C24H28N4O8/c1-27(2)13-7-12(26-8-29)18(30)15-10(13)5-9-6-11-17(28(3)4)20(32)16(23(25)35)22(34)24(11,36)21(33)14(9)19(15)31/h7-9,11,17,30-31,34,36H,5-6H2,1-4H3,(H2,25,35)(H,26,29)/t9?,11?,17-,24-/m0/s1.
What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 500.51 g/mol, XLogP of -0.40, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4,7-bis(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54712256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).