(4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H24FNO7 — CID 58627566

IUPAC(4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CCc5ccc(F)cc5)c4O)C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C27H24FNO7/c28-17-7-2-12(3-8-17)1-4-13-5-6-14-9-15-10-16-11-18(30)21(26(29)35)25(34)27(16,36)24(33)20(15)23(32)19(14)22(13)31/h2-3,5-8,15-16,31-32,34,36H,1,4,9-11H2,(H2,29,35)/t15-,16-,27-/m0/s1
InChIKeyPFAKBUDBZXIVKP-MPEQGZPJSA-N
MW493.49 g/mol
LogP2.35
Rot. Bonds4

About (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627566) has the molecular formula C27H24FNO7 and a molecular weight of 493.49 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58627566
Molecular FormulaC27H24FNO7
Molecular Weight493.49 g/mol
Exact Mass493.15
IUPAC Name(4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CCc5ccc(F)cc5)c4O)C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C27H24FNO7/c28-17-7-2-12(3-8-17)1-4-13-5-6-14-9-15-10-16-11-18(30)21(26(29)35)25(34)27(16,36)24(33)20(15)23(32)19(14)22(13)31/h2-3,5-8,15-16,31-32,34,36H,1,4,9-11H2,(H2,29,35)/t15-,16-,27-/m0/s1
InChIKeyPFAKBUDBZXIVKP-MPEQGZPJSA-N
XLogP2.35
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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

Metastat
CID 54678924
4-Des-dimethylaminotetracycline
CID 54679182
(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 59512779
4-Keto-ATC
CID 54675781
4-Dedimethylamino-4-oxo-anhydrotetracycline
CID 122706347
4-Dedimethylamino sancycline
CID 54676069
(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54682203
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54682214
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54728956
(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733792
(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734164
2-Naphthacenecarboxamide, 1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-
CID 54684440

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627566) is (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CCc5ccc(F)cc5)c4O)C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PFAKBUDBZXIVKP-MPEQGZPJSA-N. The full InChI is InChI=1S/C27H24FNO7/c28-17-7-2-12(3-8-17)1-4-13-5-6-14-9-15-10-16-11-18(30)21(26(29)35)25(34)27(16,36)24(33)20(15)23(32)19(14)22(13)31/h2-3,5-8,15-16,31-32,34,36H,1,4,9-11H2,(H2,29,35)/t15-,16-,27-/m0/s1.
What are the key properties of (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58627566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).