ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate

C38H46O9 — CID 123641282

About ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate

ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate (PubChem CID 123641282) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate
• PubChem CID: 123641282
• Molecular Formula: C38H46O9
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.31
• IUPAC Name: ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate
• SMILES: CCOC(=O)C1=CCC(CCc2cc(C(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)C[C@@]2(C)C3)=C1
• InChI: InChI=1S/C38H46O9/c1-9-47-35(45)23-13-11-21(14-23)10-12-22-15-24(18(2)3)25-16-36(7)17-37(8)28(19(4)5)31(41)26(20(6)39)33(43)38(37,46)34(44)29(36)32(42)27(25)30(22)40/h13-15,18-19,26,28-29,40,46H,9-12,16-17H2,1-8H3/t26?,28?,29?,36-,37-,38+/m1/s1
• InChIKey: KAHMIFIRYWHMGU-ZXFKPRMZSA-N
• XLogP: 4.97
• TPSA: 152.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate (CID 123641282) is ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate is CCOC(=O)C1=CCC(CCc2cc(C(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)C[C@@]2(C)C3)=C1.

What is the InChIKey of ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate?

The InChIKey is KAHMIFIRYWHMGU-ZXFKPRMZSA-N. The full InChI is InChI=1S/C38H46O9/c1-9-47-35(45)23-13-11-21(14-23)10-12-22-15-24(18(2)3)25-16-36(7)17-37(8)28(19(4)5)31(41)26(20(6)39)33(43)38(37,46)34(44)29(36)32(42)27(25)30(22)40/h13-15,18-19,26,28-29,40,46H,9-12,16-17H2,1-8H3/t26?,28?,29?,36-,37-,38+/m1/s1.

What are the key properties of ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate?

ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate has a molecular weight of 646.78 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 123641282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).