(4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H32N4O8 — CID 57013754

About (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57013754) has the molecular formula C27H32N4O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57013754
• Molecular Formula: C27H32N4O8
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.22
• IUPAC Name: (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)C2CC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C27H32N4O8/c1-30(2)15-9-14(29-26(38)10-5-6-10)20(32)17-12(15)7-11-8-13-19(31(3)4)22(34)18(25(28)37)24(36)27(13,39)23(35)16(11)21(17)33/h9-11,13,16,18-19,32,39H,5-8H2,1-4H3,(H2,28,37)(H,29,38)/t11?,13?,16?,18?,19-,27-/m0/s1
• InChIKey: BVOSIMHLGODFPX-DDSQKAOWSA-N
• XLogP: -0.72
• TPSA: 187.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57013754) is (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)C2CC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is BVOSIMHLGODFPX-DDSQKAOWSA-N. The full InChI is InChI=1S/C27H32N4O8/c1-30(2)15-9-14(29-26(38)10-5-6-10)20(32)17-12(15)7-11-8-13-19(31(3)4)22(34)18(25(28)37)24(36)27(13,39)23(35)16(11)21(17)33/h9-11,13,16,18-19,32,39H,5-8H2,1-4H3,(H2,28,37)(H,29,38)/t11?,13?,16?,18?,19-,27-/m0/s1.

What are the key properties of (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 540.57 g/mol, XLogP of -0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57013754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).