(4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H26ClN3O9 — CID 91285788

IUPAC(4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(=O)Nc3ccc(CCl)cc3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C28H26ClN3O9/c1-10-13-6-7-15(32-27(40)31-12-4-2-11(9-29)3-5-12)22(35)18(13)23(36)20-17(10)21(34)14-8-16(33)19(26(30)39)24(37)28(14,41)25(20)38/h2-7,10,14,17,19-21,34-35,41H,8-9H2,1H3,(H2,30,39)(H2,31,32,40)/t10-,14+,17+,19?,20?,21+,28+/m0/s1
InChIKeyWWQCEVHTLKIBAC-FKQXJDBTSA-N
MW583.98 g/mol
LogP1.24
Rot. Bonds4

About (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91285788) has the molecular formula C28H26ClN3O9 and a molecular weight of 583.98 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91285788
Molecular FormulaC28H26ClN3O9
Molecular Weight583.98 g/mol
Exact Mass583.14
IUPAC Name(4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(=O)Nc3ccc(CCl)cc3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C28H26ClN3O9/c1-10-13-6-7-15(32-27(40)31-12-4-2-11(9-29)3-5-12)22(35)18(13)23(36)20-17(10)21(34)14-8-16(33)19(26(30)39)24(37)28(14,41)25(20)38/h2-7,10,14,17,19-21,34-35,41H,8-9H2,1H3,(H2,30,39)(H2,31,32,40)/t10-,14+,17+,19?,20?,21+,28+/m0/s1
InChIKeyWWQCEVHTLKIBAC-FKQXJDBTSA-N
XLogP1.24
TPSA213.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.98
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-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

(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10364576
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90905677
(4aR,5S,5aR,6R,12aS)-9-(cyclobutylidenemethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91152325
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91316114
ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate
CID 90858940
[4-[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-4-methylpentyl] carbamimidate
CID 91236973
(4aR,5S,5aR,6R,12aS)-9-amino-8-chloro-5,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24885825
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90769744
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91306146
(4S,4aR,5S,5aR,6R,12aS)-9-(carbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797234
9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123408176
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[[2-(4-methylphenyl)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91200184

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91285788) is (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(NC(=O)Nc3ccc(CCl)cc3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is WWQCEVHTLKIBAC-FKQXJDBTSA-N. The full InChI is InChI=1S/C28H26ClN3O9/c1-10-13-6-7-15(32-27(40)31-12-4-2-11(9-29)3-5-12)22(35)18(13)23(36)20-17(10)21(34)14-8-16(33)19(26(30)39)24(37)28(14,41)25(20)38/h2-7,10,14,17,19-21,34-35,41H,8-9H2,1H3,(H2,30,39)(H2,31,32,40)/t10-,14+,17+,19?,20?,21+,28+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 583.98 g/mol, XLogP of 1.24, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91285788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).