(4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C35H39N5O8S — CID 58461157

IUPAC(4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1ccc(-c2csc(Nc3ccc4c(c3O)C(O)=C3C(=O)[C@@]5(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]5[C@H](O)[C@H]3[C@@H]4C)n2)cc1
InChIInChI=1S/C35H39N5O8S/c1-6-40(7-2)17-10-8-16(9-11-17)20-14-49-34(38-20)37-19-13-12-18-15(3)21-23(28(42)22(18)27(19)41)31(45)35(48)25(29(21)43)26(39(4)5)30(44)24(32(35)46)33(36)47/h8-15,21,25-26,29,41-43,46,48H,6-7H2,1-5H3,(H2,36,47)(H,37,38)/t15-,21+,25+,26-,29-,35-/m1/s1
InChIKeyBJZOURFLCKLNHU-UASRPMRGSA-N
MW689.79 g/mol
LogP3.21
Rot. Bonds8

About (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461157) has the molecular formula C35H39N5O8S and a molecular weight of 689.79 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461157
Molecular FormulaC35H39N5O8S
Molecular Weight689.79 g/mol
Exact Mass689.25
IUPAC Name(4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1ccc(-c2csc(Nc3ccc4c(c3O)C(O)=C3C(=O)[C@@]5(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]5[C@H](O)[C@H]3[C@@H]4C)n2)cc1
InChIInChI=1S/C35H39N5O8S/c1-6-40(7-2)17-10-8-16(9-11-17)20-14-49-34(38-20)37-19-13-12-18-15(3)21-23(28(42)22(18)27(19)41)31(45)35(48)25(29(21)43)26(39(4)5)30(44)24(32(35)46)33(36)47/h8-15,21,25-26,29,41-43,46,48H,6-7H2,1-5H3,(H2,36,47)(H,37,38)/t15-,21+,25+,26-,29-,35-/m1/s1
InChIKeyBJZOURFLCKLNHU-UASRPMRGSA-N
XLogP3.21
TPSA209.78 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.79
LogP ≤ 53.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54684375
(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67550620
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705038
(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67706153
(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550711
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
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
(4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461209
9-(dibenzylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719236
(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54727406
(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158860436

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461157) is (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)c1ccc(-c2csc(Nc3ccc4c(c3O)C(O)=C3C(=O)[C@@]5(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]5[C@H](O)[C@H]3[C@@H]4C)n2)cc1.
What is the InChIKey of (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BJZOURFLCKLNHU-UASRPMRGSA-N. The full InChI is InChI=1S/C35H39N5O8S/c1-6-40(7-2)17-10-8-16(9-11-17)20-14-49-34(38-20)37-19-13-12-18-15(3)21-23(28(42)22(18)27(19)41)31(45)35(48)25(29(21)43)26(39(4)5)30(44)24(32(35)46)33(36)47/h8-15,21,25-26,29,41-43,46,48H,6-7H2,1-5H3,(H2,36,47)(H,37,38)/t15-,21+,25+,26-,29-,35-/m1/s1.
What are the key properties of (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 689.79 g/mol, XLogP of 3.21, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aS,6S,12aS)-9-[[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).