(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H25NO8 — CID 91588591

IUPAC(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1
InChIInChI=1S/C27H25NO8/c1-2-36-15-5-3-12(4-6-15)16-7-8-18(29)21-17(16)10-13-9-14-11-19(30)22(26(28)34)25(33)27(14,35)24(32)20(13)23(21)31/h3-8,13-14,20,22,29,35H,2,9-11H2,1H3,(H2,28,34)/t13-,14+,20?,22?,27+/m1/s1
InChIKeyGKIYKCMQLJPFKO-SXJXKZTESA-N
MW491.50 g/mol
LogP1.39
Rot. Bonds4

About (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91588591) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91588591
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1
InChIInChI=1S/C27H25NO8/c1-2-36-15-5-3-12(4-6-15)16-7-8-18(29)21-17(16)10-13-9-14-11-19(30)22(26(28)34)25(33)27(14,35)24(32)20(13)23(21)31/h3-8,13-14,20,22,29,35H,2,9-11H2,1H3,(H2,28,34)/t13-,14+,20?,22?,27+/m1/s1
InChIKeyGKIYKCMQLJPFKO-SXJXKZTESA-N
XLogP1.39
TPSA161.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,5aR,12aS)-7-[4-(anilinomethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436910
(4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91531052
(4aS,5aR,12aS)-7-[5-(hydroperoxymethyl)furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90716696
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxyiminomethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91125654
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91496855
(4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91318289
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91175086
(4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91333101
(4aS,5aR,12aS)-7-[(Z)-2-chloro-2-phenylethenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91268587
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-4-ylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91165271
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propylaminomethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90846928

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91588591) is (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCOc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1.
What is the InChIKey of (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is GKIYKCMQLJPFKO-SXJXKZTESA-N. The full InChI is InChI=1S/C27H25NO8/c1-2-36-15-5-3-12(4-6-15)16-7-8-18(29)21-17(16)10-13-9-14-11-19(30)22(26(28)34)25(33)27(14,35)24(32)20(13)23(21)31/h3-8,13-14,20,22,29,35H,2,9-11H2,1H3,(H2,28,34)/t13-,14+,20?,22?,27+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91588591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).