(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C37H43NO7 — CID 91187309

IUPAC(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCc1ccc(CC2CCCCC2)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C37H43NO7/c1-4-21-11-10-20(14-19-8-6-5-7-9-19)15-24(21)23-12-13-27(39)30-25(23)16-22-17-26-28(18(2)3)32(40)31(36(38)44)35(43)37(26,45)34(42)29(22)33(30)41/h10-13,15,18-19,22,26,28-29,31,39,45H,4-9,14,16-17H2,1-3H3,(H2,38,44)/t22-,26-,28-,29?,31?,37-/m0/s1
InChIKeyLCPMMUYGBMAOMY-SPFBNVCFSA-N
MW613.75 g/mol
LogP4.56
Rot. Bonds6

About (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91187309) has the molecular formula C37H43NO7 and a molecular weight of 613.75 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91187309
Molecular FormulaC37H43NO7
Molecular Weight613.75 g/mol
Exact Mass613.30
IUPAC Name(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCc1ccc(CC2CCCCC2)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C37H43NO7/c1-4-21-11-10-20(14-19-8-6-5-7-9-19)15-24(21)23-12-13-27(39)30-25(23)16-22-17-26-28(18(2)3)32(40)31(36(38)44)35(43)37(26,45)34(42)29(22)33(30)41/h10-13,15,18-19,22,26,28-29,31,39,45H,4-9,14,16-17H2,1-3H3,(H2,38,44)/t22-,26-,28-,29?,31?,37-/m0/s1
InChIKeyLCPMMUYGBMAOMY-SPFBNVCFSA-N
XLogP4.56
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.75
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-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

(4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91003348
(4S,4aS,5aR,12aS)-7-(2-cyclohexylethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91497178
(4S,4aS,5aR,12aS)-7-[(4-benzylcyclohexyl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91004741
ethyl 2-[[3-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-4-ethylphenyl]methylamino]-3-phenylpropanoate
CID 91271598
(4S,4aS,5aR,12aS)-7-[4-[(2-cyclohexylacetyl)amino]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90926274
(4S,4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91505574
(4S,4aS,5aR,12aS)-7-(1,3-benzodioxol-5-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91387170
(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90854778
(4S,4aS,5aR,12aS)-7-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90854886
ethyl 2-[[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]naphthalen-1-yl]methylamino]acetate
CID 91093069
4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123396523
(4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91409270

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91187309) is (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCc1ccc(CC2CCCCC2)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is LCPMMUYGBMAOMY-SPFBNVCFSA-N. The full InChI is InChI=1S/C37H43NO7/c1-4-21-11-10-20(14-19-8-6-5-7-9-19)15-24(21)23-12-13-27(39)30-25(23)16-22-17-26-28(18(2)3)32(40)31(36(38)44)35(43)37(26,45)34(42)29(22)33(30)41/h10-13,15,18-19,22,26,28-29,31,39,45H,4-9,14,16-17H2,1-3H3,(H2,38,44)/t22-,26-,28-,29?,31?,37-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 613.75 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)-2-ethylphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91187309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).