(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H27N3O8S — CID 90877122

IUPAC(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1sc(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)nc1-c1ccccc1
InChIInChI=1S/C30H27N3O8S/c1-11-14-8-9-16(32-29-33-22(12(2)42-29)13-6-4-3-5-7-13)24(36)19(14)25(37)21-18(11)23(35)15-10-17(34)20(28(31)40)26(38)30(15,41)27(21)39/h3-9,11,15,18,20-21,23,35-36,41H,10H2,1-2H3,(H2,31,40)(H,32,33)/t11-,15+,18+,20?,21?,23+,30+/m0/s1
InChIKeyWPOSDYDZBIKHOH-IYMIFYBPSA-N
MW589.63 g/mol
LogP2.03
Rot. Bonds4

About (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90877122) has the molecular formula C30H27N3O8S and a molecular weight of 589.63 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90877122
Molecular FormulaC30H27N3O8S
Molecular Weight589.63 g/mol
Exact Mass589.15
IUPAC Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1sc(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)nc1-c1ccccc1
InChIInChI=1S/C30H27N3O8S/c1-11-14-8-9-16(32-29-33-22(12(2)42-29)13-6-4-3-5-7-13)24(36)19(14)25(37)21-18(11)23(35)15-10-17(34)20(28(31)40)26(38)30(15,41)27(21)39/h3-9,11,15,18,20-21,23,35-36,41H,10H2,1-2H3,(H2,31,40)(H,32,33)/t11-,15+,18+,20?,21?,23+,30+/m0/s1
InChIKeyWPOSDYDZBIKHOH-IYMIFYBPSA-N
XLogP2.03
TPSA196.98 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90877122) is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1sc(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)nc1-c1ccccc1.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is WPOSDYDZBIKHOH-IYMIFYBPSA-N. The full InChI is InChI=1S/C30H27N3O8S/c1-11-14-8-9-16(32-29-33-22(12(2)42-29)13-6-4-3-5-7-13)24(36)19(14)25(37)21-18(11)23(35)15-10-17(34)20(28(31)40)26(38)30(15,41)27(21)39/h3-9,11,15,18,20-21,23,35-36,41H,10H2,1-2H3,(H2,31,40)(H,32,33)/t11-,15+,18+,20?,21?,23+,30+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 589.63 g/mol, XLogP of 2.03, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90877122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).