(4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H35N3O8 — CID 91388677

About (4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-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)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91388677) has the molecular formula C31H35N3O8 and a molecular weight of 577.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-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)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91388677
• Molecular Formula: C31H35N3O8
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: (4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNC(=O)C5=CC=CC5)cc(N(C)C)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C31H35N3O8/c1-13(2)20-18-10-15-9-17-19(34(3)4)11-16(12-33-30(41)14-7-5-6-8-14)24(35)22(17)26(37)21(15)27(38)31(18,42)28(39)23(25(20)36)29(32)40/h5-7,11,13,15,18,20-21,23,35,42H,8-10,12H2,1-4H3,(H2,32,40)(H,33,41)/t15-,18-,20-,21?,23?,31-/m0/s1
• InChIKey: ZNUQCAXIRCRPOH-FRMMNUQRSA-N
• XLogP: 0.78
• TPSA: 184.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-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)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91388677) is (4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-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)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-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)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNC(=O)C5=CC=CC5)cc(N(C)C)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ZNUQCAXIRCRPOH-FRMMNUQRSA-N. The full InChI is InChI=1S/C31H35N3O8/c1-13(2)20-18-10-15-9-17-19(34(3)4)11-16(12-33-30(41)14-7-5-6-8-14)24(35)22(17)26(37)21(15)27(38)31(18,42)28(39)23(25(20)36)29(32)40/h5-7,11,13,15,18,20-21,23,35,42H,8-10,12H2,1-4H3,(H2,32,40)(H,33,41)/t15-,18-,20-,21?,23?,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-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)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-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 577.63 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-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 91388677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).