(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C21H21NO7 — CID 59331793

IUPAC(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](C)[C@H]3C[C@@H]12
InChIInChI=1S/C21H21NO7/c1-7-9-4-3-5-12(23)13(9)17(25)14-10(7)6-11-8(2)16(24)15(20(22)28)19(27)21(11,29)18(14)26/h3-5,7-8,10-11,23,25,27,29H,6H2,1-2H3,(H2,22,28)/t7-,8+,10-,11+,21+/m1/s1
InChIKeyFORSHNSVONLCQK-ZTZCIZTRSA-N
MW399.40 g/mol
LogP1.23
Rot. Bonds1

About (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59331793) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59331793
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](C)[C@H]3C[C@@H]12
InChIInChI=1S/C21H21NO7/c1-7-9-4-3-5-12(23)13(9)17(25)14-10(7)6-11-8(2)16(24)15(20(22)28)19(27)21(11,29)18(14)26/h3-5,7-8,10-11,23,25,27,29H,6H2,1-2H3,(H2,22,28)/t7-,8+,10-,11+,21+/m1/s1
InChIKeyFORSHNSVONLCQK-ZTZCIZTRSA-N
XLogP1.23
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680508
(12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67471428
(4S,4aS,5aS,6S)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154723845
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 102029547
9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504977
(4S,4aS,5aR,6S,12aR)-6-(3,5-difluorophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740241
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229645
5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504968
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
(4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 117066049

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59331793) is (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](C)[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FORSHNSVONLCQK-ZTZCIZTRSA-N. The full InChI is InChI=1S/C21H21NO7/c1-7-9-4-3-5-12(23)13(9)17(25)14-10(7)6-11-8(2)16(24)15(20(22)28)19(27)21(11,29)18(14)26/h3-5,7-8,10-11,23,25,27,29H,6H2,1-2H3,(H2,22,28)/t7-,8+,10-,11+,21+/m1/s1.
What are the key properties of (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 1.23, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59331793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).