(4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C27H25NO8 — CID 134184943

IUPAC(4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C27H25NO8/c1-11(29)12-3-2-4-13(7-12)16-5-6-18(30)21-17(16)9-14-8-15-10-19(31)22(26(28)35)25(34)27(15,36)24(33)20(14)23(21)32/h2-7,14-15,19,22,30-32,36H,8-10H2,1H3,(H2,28,35)/t14-,15+,19?,22?,27+/m1/s1
InChIKeyNDDNASGAZNANCG-YLSBJDLOSA-N
MW491.50 g/mol
LogP1.46
Rot. Bonds3

About (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184943) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184943
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name(4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C27H25NO8/c1-11(29)12-3-2-4-13(7-12)16-5-6-18(30)21-17(16)9-14-8-15-10-19(31)22(26(28)35)25(34)27(15,36)24(33)20(14)23(21)32/h2-7,14-15,19,22,30-32,36H,8-10H2,1H3,(H2,28,35)/t14-,15+,19?,22?,27+/m1/s1
InChIKeyNDDNASGAZNANCG-YLSBJDLOSA-N
XLogP1.46
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4aS,5aR,12aR)-7-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184678
(4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184824
(4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185006
(4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184689
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134183641
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184543
(4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184282
1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698544
(4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184721
(4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184999
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7,9-bis(prop-1-ynyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184869
(4aS,5aR,12aR)-9-(acetamidomethyl)-7-ethyl-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184442

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184943) is (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1.
What is the InChIKey of (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is NDDNASGAZNANCG-YLSBJDLOSA-N. The full InChI is InChI=1S/C27H25NO8/c1-11(29)12-3-2-4-13(7-12)16-5-6-18(30)21-17(16)9-14-8-15-10-19(31)22(26(28)35)25(34)27(15,36)24(33)20(14)23(21)32/h2-7,14-15,19,22,30-32,36H,8-10H2,1H3,(H2,28,35)/t14-,15+,19?,22?,27+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 1.46, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).