(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

C27H29N3O7S — CID 91479961

IUPAC(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
SMILESCc1ncsc1C=Cc1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H29N3O7S/c1-11-17(38-10-29-11)7-5-12-4-6-16(31)19-14(12)8-13-9-15-21(30(2)3)23(33)20(26(28)36)25(35)27(15,37)24(34)18(13)22(19)32/h4-7,10,13,15,18,20-21,23,31,33,37H,8-9H2,1-3H3,(H2,28,36)/t13-,15-,18?,20?,21-,23?,27-/m1/s1
InChIKeyMAXRUSQZRNPTGM-DAPHNPRNSA-N
MW539.61 g/mol
LogP0.59
Rot. Bonds4

About (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

(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 (PubChem CID 91479961) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91479961
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC Name(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
SMILESCc1ncsc1C=Cc1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H29N3O7S/c1-11-17(38-10-29-11)7-5-12-4-6-16(31)19-14(12)8-13-9-15-21(30(2)3)23(33)20(26(28)36)25(35)27(15,37)24(34)18(13)22(19)32/h4-7,10,13,15,18,20-21,23,31,33,37H,8-9H2,1-3H3,(H2,28,36)/t13-,15-,18?,20?,21-,23?,27-/m1/s1
InChIKeyMAXRUSQZRNPTGM-DAPHNPRNSA-N
XLogP0.59
TPSA171.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
(4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91273705
(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
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91088660
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91252001
(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
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CID 90911023
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
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CID 91018470
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CID 90735050
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1C=Cc1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (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?
The InChIKey is MAXRUSQZRNPTGM-DAPHNPRNSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-11-17(38-10-29-11)7-5-12-4-6-16(31)19-14(12)8-13-9-15-21(30(2)3)23(33)20(26(28)36)25(35)27(15,37)24(34)18(13)22(19)32/h4-7,10,13,15,18,20-21,23,31,33,37H,8-9H2,1-3H3,(H2,28,36)/t13-,15-,18?,20?,21-,23?,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.61 g/mol, XLogP of 0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91479961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).