(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

C38H42N2O6S — CID 91402689

About (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (PubChem CID 91402689) has the molecular formula C38H42N2O6S and a molecular weight of 654.83 g/mol. Its IUPAC name is (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.

Molecular Properties

• Compound Name: (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
• PubChem CID: 91402689
• Molecular Formula: C38H42N2O6S
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.28
• IUPAC Name: (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
• SMILES: CC(=O)C1=C(C)[C@@H](C(C)C)[C@]2(C)[C@@H](C)[C@@]3(C)C(C(=O)c4c(ccc(Nc5nc(-c6ccccc6)c(C)s5)c4O)[C@@H]3C)C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C38H42N2O6S/c1-17(2)28-18(3)26(20(5)41)33(44)38(46)34(45)29-32(43)27-24(19(4)36(29,8)22(7)37(28,38)9)15-16-25(31(27)42)39-35-40-30(21(6)47-35)23-13-11-10-12-14-23/h10-17,19,22,28-29,42,46H,1-9H3,(H,39,40)/t19-,22-,28+,29?,36-,37-,38+/m0/s1
• InChIKey: VAEXVYPKEGIPCC-PCULGLDESA-N
• XLogP: 7.21
• TPSA: 133.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The IUPAC name of (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (CID 91402689) is (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.

What is the SMILES notation for (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The canonical SMILES for (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione is CC(=O)C1=C(C)[C@@H](C(C)C)[C@]2(C)[C@@H](C)[C@@]3(C)C(C(=O)c4c(ccc(Nc5nc(-c6ccccc6)c(C)s5)c4O)[C@@H]3C)C(=O)[C@]2(O)C1=O.

What is the InChIKey of (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The InChIKey is VAEXVYPKEGIPCC-PCULGLDESA-N. The full InChI is InChI=1S/C38H42N2O6S/c1-17(2)28-18(3)26(20(5)41)33(44)38(46)34(45)29-32(43)27-24(19(4)36(29,8)22(7)37(28,38)9)15-16-25(31(27)42)39-35-40-30(21(6)47-35)23-13-11-10-12-14-23/h10-17,19,22,28-29,42,46H,1-9H3,(H,39,40)/t19-,22-,28+,29?,36-,37-,38+/m0/s1.

What are the key properties of (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?

(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione has a molecular weight of 654.83 g/mol, XLogP of 7.21, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione is sourced from PubChem (CID 91402689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).