(4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H23NO8 — CID 140506087

IUPAC(4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCO[C@H]1[C@H]2C(=C(O)c3c(O)cccc3[C@@H]2C)C(=O)[C@]2(OC)C(O)=C(C(N)=O)C(=O)C[C@H]12
InChIInChI=1S/C22H23NO8/c1-8-9-5-4-6-11(24)14(9)17(26)16-13(8)18(30-2)10-7-12(25)15(21(23)29)19(27)22(10,31-3)20(16)28/h4-6,8,10,13,18,24,26-27H,7H2,1-3H3,(H2,23,29)/t8-,10+,13+,18+,22+/m0/s1
InChIKeyIQWSQBXFSOGZNB-FGHFVKOTSA-N
MW429.43 g/mol
LogP1.26
Rot. Bonds3

About (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140506087) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID140506087
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name(4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCO[C@H]1[C@H]2C(=C(O)c3c(O)cccc3[C@@H]2C)C(=O)[C@]2(OC)C(O)=C(C(N)=O)C(=O)C[C@H]12
InChIInChI=1S/C22H23NO8/c1-8-9-5-4-6-11(24)14(9)17(26)16-13(8)18(30-2)10-7-12(25)15(21(23)29)19(27)22(10,31-3)20(16)28/h4-6,8,10,13,18,24,26-27H,7H2,1-3H3,(H2,23,29)/t8-,10+,13+,18+,22+/m0/s1
InChIKeyIQWSQBXFSOGZNB-FGHFVKOTSA-N
XLogP1.26
TPSA156.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate
CID 54698393
(12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67471428
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 54716054
(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,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505892
methyl (E)-3-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)prop-2-enoate
CID 54723038
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648422
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate
CID 170454549
(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
9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722939
(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
9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722823

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140506087) is (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CO[C@H]1[C@H]2C(=C(O)c3c(O)cccc3[C@@H]2C)C(=O)[C@]2(OC)C(O)=C(C(N)=O)C(=O)C[C@H]12.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is IQWSQBXFSOGZNB-FGHFVKOTSA-N. The full InChI is InChI=1S/C22H23NO8/c1-8-9-5-4-6-11(24)14(9)17(26)16-13(8)18(30-2)10-7-12(25)15(21(23)29)19(27)22(10,31-3)20(16)28/h4-6,8,10,13,18,24,26-27H,7H2,1-3H3,(H2,23,29)/t8-,10+,13+,18+,22+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140506087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).