(4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H36N2O10S — CID 137475339

IUPAC(4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2c(CS(C)(=O)=O)cc(C(C)(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21
InChIInChI=1S/C28H36N2O10S/c1-10-13-11(9-41(7,39)40)8-12(27(2,3)4)20(31)15(13)21(32)16-14(10)22(33)18-19(30(5)6)23(34)17(26(29)37)25(36)28(18,38)24(16)35/h8,10,14,18-19,22,31-33,36,38H,9H2,1-7H3,(H2,29,37)/t10-,14+,18-,19-,22+,28+/m1/s1
InChIKeyUKEBFFZAZUMLAD-OYTYWPOTSA-N
MW592.67 g/mol
LogP0.34
Rot. Bonds4

About (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475339) has the molecular formula C28H36N2O10S and a molecular weight of 592.67 g/mol. Its IUPAC name is (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID137475339
Molecular FormulaC28H36N2O10S
Molecular Weight592.67 g/mol
Exact Mass592.21
IUPAC Name(4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2c(CS(C)(=O)=O)cc(C(C)(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21
InChIInChI=1S/C28H36N2O10S/c1-10-13-11(9-41(7,39)40)8-12(27(2,3)4)20(31)15(13)21(32)16-14(10)22(33)18-19(30(5)6)23(34)17(26(29)37)25(36)28(18,38)24(16)35/h8,10,14,18-19,22,31-33,36,38H,9H2,1-7H3,(H2,29,37)/t10-,14+,18-,19-,22+,28+/m1/s1
InChIKeyUKEBFFZAZUMLAD-OYTYWPOTSA-N
XLogP0.34
TPSA215.76 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475902
(12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722046
4-(dimethylamino)-7,9-difluoro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118505012
[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 59978861
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708232
7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54677109
[(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58461288
(4S,4aR,5S,5aS,6R,12aR)-9-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 97289398
(6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide
CID 67474478
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
CID 158935188
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475339) is (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1c2c(CS(C)(=O)=O)cc(C(C)(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21.
What is the InChIKey of (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is UKEBFFZAZUMLAD-OYTYWPOTSA-N. The full InChI is InChI=1S/C28H36N2O10S/c1-10-13-11(9-41(7,39)40)8-12(27(2,3)4)20(31)15(13)21(32)16-14(10)22(33)18-19(30(5)6)23(34)17(26(29)37)25(36)28(18,38)24(16)35/h8,10,14,18-19,22,31-33,36,38H,9H2,1-7H3,(H2,29,37)/t10-,14+,18-,19-,22+,28+/m1/s1.
What are the key properties of (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 592.67 g/mol, XLogP of 0.34, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).