(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H23F5N2O7 — CID 91185402

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-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(C=Cc5c(F)c(F)c(F)c(F)c5F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H23F5N2O7/c1-36(2)23-13-8-10-7-12-9(3-5-11-18(30)20(32)22(34)21(33)19(11)31)4-6-14(37)16(12)24(38)15(10)26(40)29(13,43)27(41)17(25(23)39)28(35)42/h3-6,10,13,15,17,23,37,43H,7-8H2,1-2H3,(H2,35,42)/t10-,13-,15?,17?,23-,29-/m0/s1
InChIKeyKMQDHMROJIOOQO-VLQIFHQYSA-N
MW606.50 g/mol
LogP1.73
Rot. Bonds4

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91185402) has the molecular formula C29H23F5N2O7 and a molecular weight of 606.50 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91185402
Molecular FormulaC29H23F5N2O7
Molecular Weight606.50 g/mol
Exact Mass606.14
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-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(C=Cc5c(F)c(F)c(F)c(F)c5F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H23F5N2O7/c1-36(2)23-13-8-10-7-12-9(3-5-11-18(30)20(32)22(34)21(33)19(11)31)4-6-14(37)16(12)24(38)15(10)26(40)29(13,43)27(41)17(25(23)39)28(35)42/h3-6,10,13,15,17,23,37,43H,7-8H2,1-2H3,(H2,35,42)/t10-,13-,15?,17?,23-,29-/m0/s1
InChIKeyKMQDHMROJIOOQO-VLQIFHQYSA-N
XLogP1.73
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.50
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91036071
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-3-methylbut-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90986015
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90735050
(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91570697
(4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91076264
(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
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(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
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123207715
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91185402) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-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(C=Cc5c(F)c(F)c(F)c(F)c5F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is KMQDHMROJIOOQO-VLQIFHQYSA-N. The full InChI is InChI=1S/C29H23F5N2O7/c1-36(2)23-13-8-10-7-12-9(3-5-11-18(30)20(32)22(34)21(33)19(11)31)4-6-14(37)16(12)24(38)15(10)26(40)29(13,43)27(41)17(25(23)39)28(35)42/h3-6,10,13,15,17,23,37,43H,7-8H2,1-2H3,(H2,35,42)/t10-,13-,15?,17?,23-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 606.50 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91185402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).