(4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H23N5O8 — CID 54703920

IUPAC(4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2c(N(C)C)cc(N=[N+]=[N-])c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@H](O)[C@@H]21
InChIInChI=1S/C22H23N5O8/c1-6-11-9(27(2)3)5-8(25-26-24)17(30)14(11)18(31)15-12(6)16(29)7-4-10(28)13(21(23)34)19(32)22(7,35)20(15)33/h5-7,12,16,29-32,35H,4H2,1-3H3,(H2,23,34)/t6-,7+,12+,16-,22+/m0/s1
InChIKeyMHZLDSNDDGSZCQ-XXOOOLIESA-N
MW485.45 g/mol
LogP0.96
Rot. Bonds3

About (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54703920) has the molecular formula C22H23N5O8 and a molecular weight of 485.45 g/mol. Its IUPAC name is (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54703920
Molecular FormulaC22H23N5O8
Molecular Weight485.45 g/mol
Exact Mass485.15
IUPAC Name(4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2c(N(C)C)cc(N=[N+]=[N-])c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@H](O)[C@@H]21
InChIInChI=1S/C22H23N5O8/c1-6-11-9(27(2)3)5-8(25-26-24)17(30)14(11)18(31)15-12(6)16(29)7-4-10(28)13(21(23)34)19(32)22(7,35)20(15)33/h5-7,12,16,29-32,35H,4H2,1-3H3,(H2,23,34)/t6-,7+,12+,16-,22+/m0/s1
InChIKeyMHZLDSNDDGSZCQ-XXOOOLIESA-N
XLogP0.96
TPSA230.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aR,5R,5aR,6S,12aR)-7-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54715693
(5R,6R,12aR)-9-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54679200
(4aR,5R,5aR,6R,12aR)-9-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54696320
(4aR,5S,5aR,6R,12aR)-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647816
(4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691043
(4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54715689
[(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium
CID 161139930
(4aR,5S,5aR,6R,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647415
(4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54725380
(6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
CID 54713714
(4aR,5S,5aR,6R,12aR)-9-amino-1,5,10,11,12a-pentahydroxy-6,8-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015101
(4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54716055

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54703920) is (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2c(N(C)C)cc(N=[N+]=[N-])c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@H](O)[C@@H]21.
What is the InChIKey of (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MHZLDSNDDGSZCQ-XXOOOLIESA-N. The full InChI is InChI=1S/C22H23N5O8/c1-6-11-9(27(2)3)5-8(25-26-24)17(30)14(11)18(31)15-12(6)16(29)7-4-10(28)13(21(23)34)19(32)22(7,35)20(15)33/h5-7,12,16,29-32,35H,4H2,1-3H3,(H2,23,34)/t6-,7+,12+,16-,22+/m0/s1.
What are the key properties of (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 485.45 g/mol, XLogP of 0.96, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54703920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).