(4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H35N3O8 — CID 90953820

About (4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90953820) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90953820
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: (4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(=O)C(N)c1cc(C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C28H35N3O8/c1-10(32)19(29)13-9-15(27(2,3)4)21(33)17-12(13)7-11-8-14-20(31(5)6)23(35)18(26(30)38)25(37)28(14,39)24(36)16(11)22(17)34/h9,11,14,16,18-20,33,39H,7-8,29H2,1-6H3,(H2,30,38)/t11-,14-,16?,18?,19?,20-,28-/m0/s1
• InChIKey: GUPIDTVLTJOZDU-MKNPSDOXSA-N
• XLogP: -0.25
• TPSA: 198.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90953820) is (4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(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,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=O)C(N)c1cc(C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[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,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is GUPIDTVLTJOZDU-MKNPSDOXSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-10(32)19(29)13-9-15(27(2,3)4)21(33)17-12(13)7-11-8-14-20(31(5)6)23(35)18(26(30)38)25(37)28(14,39)24(36)16(11)22(17)34/h9,11,14,16,18-20,33,39H,7-8,29H2,1-6H3,(H2,30,38)/t11-,14-,16?,18?,19?,20-,28-/m0/s1.

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

(4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 541.60 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-(1-amino-2-oxopropyl)-9-tert-butyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90953820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).