(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid

C66H78BIN4O16 — CID 158983990

IUPAC(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid
SMILESCC(C)(C)c1cc(I)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.Cc1cc(CN(C)C)cc(-c2cc(C(C)(C)C)c(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.Cc1cc(CN(C)C)cc(B(O)O)c1
InChIInChI=1S/C33H38N2O7.C23H24INO7.C10H16BNO2/c1-15-7-16(14-35(5)6)9-17(8-15)20-13-22(32(2,3)4)27(37)25-21(20)11-18-10-19-12-23(36)26(31(34)41)30(40)33(19,42)29(39)24(18)28(25)38;1-22(2,3)11-7-12(24)10-5-8-4-9-6-13(26)16(21(25)31)20(30)23(9,32)19(29)14(8)18(28)15(10)17(11)27;1-8-4-9(7-12(2)3)6-10(5-8)11(13)14/h7-9,13,18-19,37-38,40,42H,10-12,14H2,1-6H3,(H2,34,41);7-9,27-28,30,32H,4-6H2,1-3H3,(H2,25,31);4-6,13-14H,7H2,1-3H3/t18-,19+,33+;8-,9+,23+;/m11./s1
InChIKeyRDFJXZZTUSRBLB-ATRIQHACSA-N
MW1321.08 g/mol
LogP5.82
Rot. Bonds8

About (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid

(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid (PubChem CID 158983990) has the molecular formula C66H78BIN4O16 and a molecular weight of 1321.08 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid
PubChem CID158983990
Molecular FormulaC66H78BIN4O16
Molecular Weight1321.08 g/mol
Exact Mass1320.46
IUPAC Name(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid
SMILESCC(C)(C)c1cc(I)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.Cc1cc(CN(C)C)cc(-c2cc(C(C)(C)C)c(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.Cc1cc(CN(C)C)cc(B(O)O)c1
InChIInChI=1S/C33H38N2O7.C23H24INO7.C10H16BNO2/c1-15-7-16(14-35(5)6)9-17(8-15)20-13-22(32(2,3)4)27(37)25-21(20)11-18-10-19-12-23(36)26(31(34)41)30(40)33(19,42)29(39)24(18)28(25)38;1-22(2,3)11-7-12(24)10-5-8-4-9-6-13(26)16(21(25)31)20(30)23(9,32)19(29)14(8)18(28)15(10)17(11)27;1-8-4-9(7-12(2)3)6-10(5-8)11(13)14/h7-9,13,18-19,37-38,40,42H,10-12,14H2,1-6H3,(H2,34,41);7-9,27-28,30,32H,4-6H2,1-3H3,(H2,25,31);4-6,13-14H,7H2,1-3H3/t18-,19+,33+;8-,9+,23+;/m11./s1
InChIKeyRDFJXZZTUSRBLB-ATRIQHACSA-N
XLogP5.82
TPSA363.24 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.08
LogP ≤ 55.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid with MolForge

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Related Compounds

9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722494
9-tert-butyl-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722571
7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722790
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(12aR)-7-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 166139510
9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722932
N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide
CID 58647735
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722703
(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350
(4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 54740270
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570
ethyl N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54720879

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid?
The IUPAC name of (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid (CID 158983990) is (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid.
What is the SMILES notation for (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid?
The canonical SMILES for (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid is CC(C)(C)c1cc(I)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.Cc1cc(CN(C)C)cc(-c2cc(C(C)(C)C)c(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.Cc1cc(CN(C)C)cc(B(O)O)c1.
What is the InChIKey of (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid?
The InChIKey is RDFJXZZTUSRBLB-ATRIQHACSA-N. The full InChI is InChI=1S/C33H38N2O7.C23H24INO7.C10H16BNO2/c1-15-7-16(14-35(5)6)9-17(8-15)20-13-22(32(2,3)4)27(37)25-21(20)11-18-10-19-12-23(36)26(31(34)41)30(40)33(19,42)29(39)24(18)28(25)38;1-22(2,3)11-7-12(24)10-5-8-4-9-6-13(26)16(21(25)31)20(30)23(9,32)19(29)14(8)18(28)15(10)17(11)27;1-8-4-9(7-12(2)3)6-10(5-8)11(13)14/h7-9,13,18-19,37-38,40,42H,10-12,14H2,1-6H3,(H2,34,41);7-9,27-28,30,32H,4-6H2,1-3H3,(H2,25,31);4-6,13-14H,7H2,1-3H3/t18-,19+,33+;8-,9+,23+;/m11./s1.
What are the key properties of (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid?
(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid has a molecular weight of 1321.08 g/mol, XLogP of 5.82, 8 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methylphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[3-[(dimethylamino)methyl]-5-methylphenyl]boronic acid is sourced from PubChem (CID 158983990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).