(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H34F3N5O9 — CID 59979757

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59979757) has the molecular formula C32H34F3N5O9 and a molecular weight of 689.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59979757
• Molecular Formula: C32H34F3N5O9
• Molecular Weight: 689.64 g/mol
• Exact Mass: 689.23
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)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)C1=C2O
• InChI: InChI=1S/C32H34F3N5O9/c1-39(2)19-11-14(12-37-30(47)38-15-5-7-16(8-6-15)49-32(33,34)35)24(41)21-17(19)9-13-10-18-23(40(3)4)26(43)22(29(36)46)28(45)31(18,48)27(44)20(13)25(21)42/h5-8,11,13,18,23,41-42,45,48H,9-10,12H2,1-4H3,(H2,36,46)(H2,37,38,47)/t13-,18-,23-,31-/m0/s1
• InChIKey: RRPZDZHDIOGHPW-CBMQZFRUSA-N
• XLogP: 2.25
• TPSA: 214.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.64
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59979757) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)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)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is RRPZDZHDIOGHPW-CBMQZFRUSA-N. The full InChI is InChI=1S/C32H34F3N5O9/c1-39(2)19-11-14(12-37-30(47)38-15-5-7-16(8-6-15)49-32(33,34)35)24(41)21-17(19)9-13-10-18-23(40(3)4)26(43)22(29(36)46)28(45)31(18,48)27(44)20(13)25(21)42/h5-8,11,13,18,23,41-42,45,48H,9-10,12H2,1-4H3,(H2,36,46)(H2,37,38,47)/t13-,18-,23-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 689.64 g/mol, XLogP of 2.25, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59979757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).