(4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C35H40N2O7 — CID 91003348

About (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91003348) has the molecular formula C35H40N2O7 and a molecular weight of 600.71 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91003348
• Molecular Formula: C35H40N2O7
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.28
• IUPAC Name: (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCc1ccc(CN2CCCC2)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C35H40N2O7/c1-4-19-8-7-18(16-37-11-5-6-12-37)13-22(19)21-9-10-25(38)28-23(21)14-20-15-24-26(17(2)3)30(39)29(34(36)43)33(42)35(24,44)32(41)27(20)31(28)40/h7-10,13,17,20,24,26-27,29,38,44H,4-6,11-12,14-16H2,1-3H3,(H2,36,43)/t20-,24-,26-,27?,29?,35-/m0/s1
• InChIKey: MHJZRGLPBXGNPM-DCBUQSJASA-N
• XLogP: 3.03
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91003348) is (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCc1ccc(CN2CCCC2)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is MHJZRGLPBXGNPM-DCBUQSJASA-N. The full InChI is InChI=1S/C35H40N2O7/c1-4-19-8-7-18(16-37-11-5-6-12-37)13-22(19)21-9-10-25(38)28-23(21)14-20-15-24-26(17(2)3)30(39)29(34(36)43)33(42)35(24,44)32(41)27(20)31(28)40/h7-10,13,17,20,24,26-27,29,38,44H,4-6,11-12,14-16H2,1-3H3,(H2,36,43)/t20-,24-,26-,27?,29?,35-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91003348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).