(4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H35F3N2O8 — CID 126598254

About (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126598254) has the molecular formula C30H35F3N2O8 and a molecular weight of 608.61 g/mol. Its IUPAC name is (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126598254
• Molecular Formula: C30H35F3N2O8
• Molecular Weight: 608.61 g/mol
• Exact Mass: 608.23
• IUPAC Name: (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)OCCN(Cc1cc(O)c2c(c1C(F)(F)F)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1CC1
• InChI: InChI=1S/C30H35F3N2O8/c1-13(2)43-6-5-35(11-14-3-4-14)12-16-9-19(36)22-18(24(16)30(31,32)33)8-15-7-17-10-20(37)23(28(34)41)27(40)29(17,42)26(39)21(15)25(22)38/h9,13-15,17,36,38,40,42H,3-8,10-12H2,1-2H3,(H2,34,41)/t15?,17-,29-/m0/s1
• InChIKey: CFRKQATWFUOAFF-QHDGPWPZSA-N
• XLogP: 3.08
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.61
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126598254) is (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)OCCN(Cc1cc(O)c2c(c1C(F)(F)F)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1CC1.

What is the InChIKey of (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is CFRKQATWFUOAFF-QHDGPWPZSA-N. The full InChI is InChI=1S/C30H35F3N2O8/c1-13(2)43-6-5-35(11-14-3-4-14)12-16-9-19(36)22-18(24(16)30(31,32)33)8-15-7-17-10-20(37)23(28(34)41)27(40)29(17,42)26(39)21(15)25(22)38/h9,13-15,17,36,38,40,42H,3-8,10-12H2,1-2H3,(H2,34,41)/t15?,17-,29-/m0/s1.

What are the key properties of (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 608.61 g/mol, XLogP of 3.08, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126598254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).