(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

C36H40N2O8 — CID 90926274

IUPAC(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
SMILESCC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)CC6CCCCC6)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C36H40N2O8/c1-17(2)27-24-16-20-15-23-22(19-8-10-21(11-9-19)38-26(40)14-18-6-4-3-5-7-18)12-13-25(39)29(23)32(42)28(20)33(43)36(24,46)34(44)30(31(27)41)35(37)45/h8-13,17-18,20,24,27-28,30,39,46H,3-7,14-16H2,1-2H3,(H2,37,45)(H,38,40)/t20-,24-,27-,28?,30?,36-/m0/s1
InChIKeyDRJDKKSZDMDIEA-NGMRYSNWSA-N
MW628.72 g/mol
LogP3.78
Rot. Bonds6

About (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

(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 (PubChem CID 90926274) has the molecular formula C36H40N2O8 and a molecular weight of 628.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90926274
Molecular FormulaC36H40N2O8
Molecular Weight628.72 g/mol
Exact Mass628.28
IUPAC Name(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
SMILESCC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)CC6CCCCC6)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C36H40N2O8/c1-17(2)27-24-16-20-15-23-22(19-8-10-21(11-9-19)38-26(40)14-18-6-4-3-5-7-18)12-13-25(39)29(23)32(42)28(20)33(43)36(24,46)34(44)30(31(27)41)35(37)45/h8-13,17-18,20,24,27-28,30,39,46H,3-7,14-16H2,1-2H3,(H2,37,45)(H,38,40)/t20-,24-,27-,28?,30?,36-/m0/s1
InChIKeyDRJDKKSZDMDIEA-NGMRYSNWSA-N
XLogP3.78
TPSA180.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.72
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)CC6CCCCC6)cc5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is DRJDKKSZDMDIEA-NGMRYSNWSA-N. The full InChI is InChI=1S/C36H40N2O8/c1-17(2)27-24-16-20-15-23-22(19-8-10-21(11-9-19)38-26(40)14-18-6-4-3-5-7-18)12-13-25(39)29(23)32(42)28(20)33(43)36(24,46)34(44)30(31(27)41)35(37)45/h8-13,17-18,20,24,27-28,30,39,46H,3-7,14-16H2,1-2H3,(H2,37,45)(H,38,40)/t20-,24-,27-,28?,30?,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 628.72 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90926274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).