(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H27N3O8 — CID 91140284

IUPAC(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=C(NOC)c1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C24H27N3O8/c1-9(26-35-4)12-8-14(27(2)3)13-6-10-5-11-7-15(28)18(23(25)33)22(32)24(11,34)21(31)16(10)20(30)17(13)19(12)29/h8,10-11,16,18,26,29,34H,1,5-7H2,2-4H3,(H2,25,33)/t10-,11+,16?,18?,24+/m1/s1
InChIKeyZQFDAQYKWUKOSG-HFVQDXCYSA-N
MW485.49 g/mol
LogP-0.49
Rot. Bonds5

About (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91140284) has the molecular formula C24H27N3O8 and a molecular weight of 485.49 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91140284
Molecular FormulaC24H27N3O8
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=C(NOC)c1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C24H27N3O8/c1-9(26-35-4)12-8-14(27(2)3)13-6-10-5-11-7-15(28)18(23(25)33)22(32)24(11,34)21(31)16(10)20(30)17(13)19(12)29/h8,10-11,16,18,26,29,34H,1,5-7H2,2-4H3,(H2,25,33)/t10-,11+,16?,18?,24+/m1/s1
InChIKeyZQFDAQYKWUKOSG-HFVQDXCYSA-N
XLogP-0.49
TPSA176.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aS)-9-N-tert-butyl-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
CID 91081119
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
CID 91259212
methyl 3-[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate
CID 90974003
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91115313
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91439865
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91042140
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-trimethylsilylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91089753
(4aS,5aR,12aS)-7-(dimethylamino)-9-(3,3-dimethylbut-1-ynyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91414953
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methylsulfinylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91183645
(4aS,5aR,12aS)-9-[[(1-aminocyclopropanecarbonyl)amino]methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90981530
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90872887

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91140284) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C=C(NOC)c1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is ZQFDAQYKWUKOSG-HFVQDXCYSA-N. The full InChI is InChI=1S/C24H27N3O8/c1-9(26-35-4)12-8-14(27(2)3)13-6-10-5-11-7-15(28)18(23(25)33)22(32)24(11,34)21(31)16(10)20(30)17(13)19(12)29/h8,10-11,16,18,26,29,34H,1,5-7H2,2-4H3,(H2,25,33)/t10-,11+,16?,18?,24+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 485.49 g/mol, XLogP of -0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91140284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).