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

C21H21NO7 — CID 54739271

IUPAC(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCC1(C)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21
InChIInChI=1S/C21H21NO7/c1-20(2)9-4-3-5-11(23)13(9)16(25)14-10(20)6-8-7-12(24)15(19(22)28)18(27)21(8,29)17(14)26/h3-5,8,10,23,25,27,29H,6-7H2,1-2H3,(H2,22,28)/t8-,10-,21-/m0/s1
InChIKeyYOZUWHKFASIBRJ-AJHYNDKWSA-N
MW399.40 g/mol
LogP1.16
Rot. Bonds1

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

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 54739271) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
PubChem CID54739271
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCC1(C)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21
InChIInChI=1S/C21H21NO7/c1-20(2)9-4-3-5-11(23)13(9)16(25)14-10(20)6-8-7-12(24)15(19(22)28)18(27)21(8,29)17(14)26/h3-5,8,10,23,25,27,29H,6-7H2,1-2H3,(H2,22,28)/t8-,10-,21-/m0/s1
InChIKeyYOZUWHKFASIBRJ-AJHYNDKWSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 163444848
(12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67471428
(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
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
(4aS,5aR,12aR)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229224
[(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium
CID 54726222
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(4aS,5aR,12aR)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54689979
(4aS,5aR,12aR)-7-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647395
(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 54739271) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CC1(C)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21.
What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The InChIKey is YOZUWHKFASIBRJ-AJHYNDKWSA-N. The full InChI is InChI=1S/C21H21NO7/c1-20(2)9-4-3-5-11(23)13(9)16(25)14-10(20)6-8-7-12(24)15(19(22)28)18(27)21(8,29)17(14)26/h3-5,8,10,23,25,27,29H,6-7H2,1-2H3,(H2,22,28)/t8-,10-,21-/m0/s1.
What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 1.16, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 54739271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).