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

C36H40N4O8 — CID 90789122

IUPAC(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(c3ccccc3)C(C)(C)CCCn3ccnc3)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/C36H40N4O8/c1-18-20-10-11-22(39-31(19-8-5-4-6-9-19)35(2,3)12-7-14-40-15-13-38-17-40)29(43)25(20)30(44)27-24(18)28(42)21-16-23(41)26(34(37)47)32(45)36(21,48)33(27)46/h4-6,8-11,13,15,17-18,21,24,26-28,31,39,42-43,48H,7,12,14,16H2,1-3H3,(H2,37,47)/t18-,21+,24+,26?,27?,28+,31?,36+/m0/s1
InChIKeyURONINBTRNOKDS-FKXHCKJPSA-N
MW656.74 g/mol
LogP2.71
Rot. Bonds9

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

(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90789122) has the molecular formula C36H40N4O8 and a molecular weight of 656.74 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-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)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90789122
Molecular FormulaC36H40N4O8
Molecular Weight656.74 g/mol
Exact Mass656.28
IUPAC Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(c3ccccc3)C(C)(C)CCCn3ccnc3)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/C36H40N4O8/c1-18-20-10-11-22(39-31(19-8-5-4-6-9-19)35(2,3)12-7-14-40-15-13-38-17-40)29(43)25(20)30(44)27-24(18)28(42)21-16-23(41)26(34(37)47)32(45)36(21,48)33(27)46/h4-6,8-11,13,15,17-18,21,24,26-28,31,39,42-43,48H,7,12,14,16H2,1-3H3,(H2,37,47)/t18-,21+,24+,26?,27?,28+,31?,36+/m0/s1
InChIKeyURONINBTRNOKDS-FKXHCKJPSA-N
XLogP2.71
TPSA201.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-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,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59292989
(4aS,5aR,12aS)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90759522
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91077718
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 156324408
(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335831
(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 53776319
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54414374
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57035529
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57120247
(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57164910
(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57225230
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627509

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-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)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90789122) is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-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)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-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)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(NC(c3ccccc3)C(C)(C)CCCn3ccnc3)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)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is URONINBTRNOKDS-FKXHCKJPSA-N. The full InChI is InChI=1S/C36H40N4O8/c1-18-20-10-11-22(39-31(19-8-5-4-6-9-19)35(2,3)12-7-14-40-15-13-38-17-40)29(43)25(20)30(44)27-24(18)28(42)21-16-23(41)26(34(37)47)32(45)36(21,48)33(27)46/h4-6,8-11,13,15,17-18,21,24,26-28,31,39,42-43,48H,7,12,14,16H2,1-3H3,(H2,37,47)/t18-,21+,24+,26?,27?,28+,31?,36+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 656.74 g/mol, XLogP of 2.71, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90789122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).