(4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C30H30N2O8S — CID 126547703

IUPAC(4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(-c3cc4ccccc4s3)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/C30H30N2O8S/c1-11-13-8-9-14(16-10-12-6-4-5-7-15(12)41-16)23(33)18(13)24(34)19-17(11)25(35)21-22(32(2)3)26(36)20(29(31)39)28(38)30(21,40)27(19)37/h4-11,17,20-22,25-26,33-36,40H,1-3H3,(H2,31,39)/t11-,17+,20?,21+,22-,25-,26?,30-/m0/s1
InChIKeyMZJSQBLIUVFUIN-GPYNRLHSSA-N
MW578.64 g/mol
LogP1.54
Rot. Bonds3

About (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 126547703) has the molecular formula C30H30N2O8S and a molecular weight of 578.64 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID126547703
Molecular FormulaC30H30N2O8S
Molecular Weight578.64 g/mol
Exact Mass578.17
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(-c3cc4ccccc4s3)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/C30H30N2O8S/c1-11-13-8-9-14(16-10-12-6-4-5-7-15(12)41-16)23(33)18(13)24(34)19-17(11)25(35)21-22(32(2)3)26(36)20(29(31)39)28(38)30(21,40)27(19)37/h4-11,17,20-22,25-26,33-36,40H,1-3H3,(H2,31,39)/t11-,17+,20?,21+,22-,25-,26?,30-/m0/s1
InChIKeyMZJSQBLIUVFUIN-GPYNRLHSSA-N
XLogP1.54
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 126547703) is (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is C[C@H]1c2ccc(-c3cc4ccccc4s3)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 (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is MZJSQBLIUVFUIN-GPYNRLHSSA-N. The full InChI is InChI=1S/C30H30N2O8S/c1-11-13-8-9-14(16-10-12-6-4-5-7-15(12)41-16)23(33)18(13)24(34)19-17(11)25(35)21-22(32(2)3)26(36)20(29(31)39)28(38)30(21,40)27(19)37/h4-11,17,20-22,25-26,33-36,40H,1-3H3,(H2,31,39)/t11-,17+,20?,21+,22-,25-,26?,30-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 578.64 g/mol, XLogP of 1.54, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 126547703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).