(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

C29H36N2O7 — CID 91350345

IUPAC(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
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(CCC5CCCCC5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C29H36N2O7/c1-31(2)23-18-13-16-12-17-15(9-8-14-6-4-3-5-7-14)10-11-19(32)21(17)24(33)20(16)26(35)29(18,38)27(36)22(25(23)34)28(30)37/h10-11,14,16,18,20,22-23,32,38H,3-9,12-13H2,1-2H3,(H2,30,37)/t16-,18-,20?,22?,23-,29-/m1/s1
InChIKeyZVIGNSFWDMDVBT-BCCIWKCMSA-N
MW524.61 g/mol
LogP1.38
Rot. Bonds5

About (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

(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 (PubChem CID 91350345) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91350345
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name(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
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(CCC5CCCCC5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C29H36N2O7/c1-31(2)23-18-13-16-12-17-15(9-8-14-6-4-3-5-7-14)10-11-19(32)21(17)24(33)20(16)26(35)29(18,38)27(36)22(25(23)34)28(30)37/h10-11,14,16,18,20,22-23,32,38H,3-9,12-13H2,1-2H3,(H2,30,37)/t16-,18-,20?,22?,23-,29-/m1/s1
InChIKeyZVIGNSFWDMDVBT-BCCIWKCMSA-N
XLogP1.38
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90882994
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91397651
(4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91000392
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241
(4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91456387
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90834549
4-(dimethylamino)-10,12a-dihydroxy-7-[[methoxy(methyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123641770
(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91444917
(4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123142237
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(CCC5CCCCC5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (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?
The InChIKey is ZVIGNSFWDMDVBT-BCCIWKCMSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-31(2)23-18-13-16-12-17-15(9-8-14-6-4-3-5-7-14)10-11-19(32)21(17)24(33)20(16)26(35)29(18,38)27(36)22(25(23)34)28(30)37/h10-11,14,16,18,20,22-23,32,38H,3-9,12-13H2,1-2H3,(H2,30,37)/t16-,18-,20?,22?,23-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.61 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91350345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).