(4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C33H36N4O8 — CID 91178324

IUPAC(4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3ncc(C4C5CC6CC(C5)CC4C6)[nH]3)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/C33H36N4O8/c1-11-16-2-3-18(36-32-35-10-19(37-32)22-14-5-12-4-13(7-14)8-15(22)6-12)27(40)23(16)28(41)25-21(11)26(39)17-9-20(38)24(31(34)44)29(42)33(17,45)30(25)43/h2-3,10-15,17,21-22,24-26,39-40,45H,4-9H2,1H3,(H2,34,44)(H2,35,36,37)/t11-,12?,13?,14?,15?,17+,21+,22?,24?,25?,26+,33+/m0/s1
InChIKeyJTCYCXUONJYEMC-KKBHBWCUSA-N
MW616.67 g/mol
LogP1.87
Rot. Bonds4

About (4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-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-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91178324) has the molecular formula C33H36N4O8 and a molecular weight of 616.67 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-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-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91178324
Molecular FormulaC33H36N4O8
Molecular Weight616.67 g/mol
Exact Mass616.25
IUPAC Name(4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3ncc(C4C5CC6CC(C5)CC4C6)[nH]3)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/C33H36N4O8/c1-11-16-2-3-18(36-32-35-10-19(37-32)22-14-5-12-4-13(7-14)8-15(22)6-12)27(40)23(16)28(41)25-21(11)26(39)17-9-20(38)24(31(34)44)29(42)33(17,45)30(25)43/h2-3,10-15,17,21-22,24-26,39-40,45H,4-9H2,1H3,(H2,34,44)(H2,35,36,37)/t11-,12?,13?,14?,15?,17+,21+,22?,24?,25?,26+,33+/m0/s1
InChIKeyJTCYCXUONJYEMC-KKBHBWCUSA-N
XLogP1.87
TPSA212.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-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-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91178324) is (4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-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-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-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-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-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(Nc3ncc(C4C5CC6CC(C5)CC4C6)[nH]3)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-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is JTCYCXUONJYEMC-KKBHBWCUSA-N. The full InChI is InChI=1S/C33H36N4O8/c1-11-16-2-3-18(36-32-35-10-19(37-32)22-14-5-12-4-13(7-14)8-15(22)6-12)27(40)23(16)28(41)25-21(11)26(39)17-9-20(38)24(31(34)44)29(42)33(17,45)30(25)43/h2-3,10-15,17,21-22,24-26,39-40,45H,4-9H2,1H3,(H2,34,44)(H2,35,36,37)/t11-,12?,13?,14?,15?,17+,21+,22?,24?,25?,26+,33+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-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-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-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 616.67 g/mol, XLogP of 1.87, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-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 91178324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).