(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

C36H41NO7 — CID 91004741

IUPAC(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
SMILESCC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CC5CCC(Cc6ccccc6)CC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C36H41NO7/c1-18(2)27-25-17-23-16-24-22(15-21-10-8-20(9-11-21)14-19-6-4-3-5-7-19)12-13-26(38)29(24)32(40)28(23)33(41)36(25,44)34(42)30(31(27)39)35(37)43/h3-7,12-13,18,20-21,23,25,27-28,30,38,44H,8-11,14-17H2,1-2H3,(H2,37,43)/t20?,21?,23-,25-,27-,28?,30?,36-/m0/s1
InChIKeyZRWCWGHTQJUWRA-LTTYJHLYSA-N
MW599.72 g/mol
LogP3.80
Rot. Bonds6

About (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

(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 (PubChem CID 91004741) has the molecular formula C36H41NO7 and a molecular weight of 599.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91004741
Molecular FormulaC36H41NO7
Molecular Weight599.72 g/mol
Exact Mass599.29
IUPAC Name(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
SMILESCC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CC5CCC(Cc6ccccc6)CC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C36H41NO7/c1-18(2)27-25-17-23-16-24-22(15-21-10-8-20(9-11-21)14-19-6-4-3-5-7-19)12-13-26(38)29(24)32(40)28(23)33(41)36(25,44)34(42)30(31(27)39)35(37)43/h3-7,12-13,18,20-21,23,25,27-28,30,38,44H,8-11,14-17H2,1-2H3,(H2,37,43)/t20?,21?,23-,25-,27-,28?,30?,36-/m0/s1
InChIKeyZRWCWGHTQJUWRA-LTTYJHLYSA-N
XLogP3.80
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.72
LogP ≤ 53.80
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-[(4-benzylcyclohexyl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(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
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
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
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-[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-(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
(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-[(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-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91571288
(4R,4aR,5aS,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91350345
[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]anilino]-2-oxoethyl] acetate
CID 91192265

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CC5CCC(Cc6ccccc6)CC5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ZRWCWGHTQJUWRA-LTTYJHLYSA-N. The full InChI is InChI=1S/C36H41NO7/c1-18(2)27-25-17-23-16-24-22(15-21-10-8-20(9-11-21)14-19-6-4-3-5-7-19)12-13-26(38)29(24)32(40)28(23)33(41)36(25,44)34(42)30(31(27)39)35(37)43/h3-7,12-13,18,20-21,23,25,27-28,30,38,44H,8-11,14-17H2,1-2H3,(H2,37,43)/t20?,21?,23-,25-,27-,28?,30?,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.72 g/mol, XLogP of 3.80, 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-[(4-benzylcyclohexyl)methyl]-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 91004741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).