(4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C29H39N3O7 — CID 140506040

About (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140506040) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 140506040
• Molecular Formula: C29H39N3O7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CCCCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(C)C[C@]1(C)C2
• InChI: InChI=1S/C29H39N3O7/c1-8-9-12-39-17-11-10-16(31(4)5)15-13-27(2)14-28(3)23(32(6)7)22(34)19(26(30)37)24(35)29(28,38)25(36)20(27)21(33)18(15)17/h10-11,23,33,35,38H,8-9,12-14H2,1-7H3,(H2,30,37)/t23-,27+,28+,29-/m1/s1
• InChIKey: YQSOHDXGSJXOTG-FQYQUSJJSA-N
• XLogP: 2.28
• TPSA: 153.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140506040) is (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CCCCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(C)C[C@]1(C)C2.

What is the InChIKey of (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is YQSOHDXGSJXOTG-FQYQUSJJSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-8-9-12-39-17-11-10-16(31(4)5)15-13-27(2)14-28(3)23(32(6)7)22(34)19(26(30)37)24(35)29(28,38)25(36)20(27)21(33)18(15)17/h10-11,23,33,35,38H,8-9,12-14H2,1-7H3,(H2,30,37)/t23-,27+,28+,29-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140506040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).