(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C32H35N3O8 — CID 91012623

IUPAC(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESC=CCCC(=O)Nc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1
InChIInChI=1S/C32H35N3O8/c1-4-5-6-22(37)34-17-9-7-15(8-10-17)18-11-12-21(36)24-19(18)13-16-14-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(16)27(24)38/h4,7-12,16,20,23,25-26,28,36,39,43H,1,5-6,13-14H2,2-3H3,(H2,33,42)(H,34,37)/t16-,20-,23?,25?,26-,28?,32-/m1/s1
InChIKeyLVWHLPCJZRVIQL-IZNRLFMHSA-N
MW589.65 g/mol
LogP1.23
Rot. Bonds7

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91012623) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID91012623
Molecular FormulaC32H35N3O8
Molecular Weight589.65 g/mol
Exact Mass589.24
IUPAC Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESC=CCCC(=O)Nc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1
InChIInChI=1S/C32H35N3O8/c1-4-5-6-22(37)34-17-9-7-15(8-10-17)18-11-12-21(36)24-19(18)13-16-14-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(16)27(24)38/h4,7-12,16,20,23,25-26,28,36,39,43H,1,5-6,13-14H2,2-3H3,(H2,33,42)(H,34,37)/t16-,20-,23?,25?,26-,28?,32-/m1/s1
InChIKeyLVWHLPCJZRVIQL-IZNRLFMHSA-N
XLogP1.23
TPSA187.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90896800
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91035224
methyl 3-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a,9-trihydroxy-5,6,7-trioxo-5a,8,9,10,10a,11,11a,12-octahydrotetracen-1-yl]-5-aminobenzoate
CID 91061361
prop-2-enyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 91122456
methyl 4-[4-[(6aS,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-4-oxobutanoate
CID 123768805
(4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91202409
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90896335
(4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90911023
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(1-methoxyprop-1-en-2-yl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91127519
[2-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl] acetate
CID 90952686
4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123330455
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91479961

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91012623) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is C=CCCC(=O)Nc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1.
What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is LVWHLPCJZRVIQL-IZNRLFMHSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-4-5-6-22(37)34-17-9-7-15(8-10-17)18-11-12-21(36)24-19(18)13-16-14-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(16)27(24)38/h4,7-12,16,20,23,25-26,28,36,39,43H,1,5-6,13-14H2,2-3H3,(H2,33,42)(H,34,37)/t16-,20-,23?,25?,26-,28?,32-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 1.23, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91012623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).