(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C29H28N2O8 — CID 91088660

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91088660) has the molecular formula C29H28N2O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91088660
• Molecular Formula: C29H28N2O8
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.18
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(C#Cc5cccc(O)c5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C29H28N2O8/c1-31(2)23-18-12-15-11-17-14(7-6-13-4-3-5-16(32)10-13)8-9-19(33)21(17)24(34)20(15)26(36)29(18,39)27(37)22(25(23)35)28(30)38/h3-5,8-10,15,18,20,22-23,25,32-33,35,39H,11-12H2,1-2H3,(H2,30,38)/t15-,18-,20?,22?,23-,25?,29-/m1/s1
• InChIKey: SXTCMUODWXZXMD-OXALXZDLSA-N
• XLogP: -0.24
• TPSA: 178.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91088660) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(C#Cc5cccc(O)c5)c4C[C@@H]3C[C@H]12.

What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is SXTCMUODWXZXMD-OXALXZDLSA-N. The full InChI is InChI=1S/C29H28N2O8/c1-31(2)23-18-12-15-11-17-14(7-6-13-4-3-5-16(32)10-13)8-9-19(33)21(17)24(34)20(15)26(36)29(18,39)27(37)22(25(23)35)28(30)38/h3-5,8-10,15,18,20,22-23,25,32-33,35,39H,11-12H2,1-2H3,(H2,30,38)/t15-,18-,20?,22?,23-,25?,29-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 532.55 g/mol, XLogP of -0.24, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91088660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).