(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C32H33N3O9S — CID 140506215

About (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140506215) has the molecular formula C32H33N3O9S and a molecular weight of 635.70 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 140506215
• Molecular Formula: C32H33N3O9S
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.19
• IUPAC Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccc(NS(C)(=O)=O)cc5)c4C[C@@]3(C)C[C@@]12C
• InChI: InChI=1S/C32H33N3O9S/c1-30-14-19-17(9-6-16-7-11-18(12-8-16)34-45(5,43)44)10-13-20(36)21(19)24(37)23(30)28(40)32(42)27(39)22(29(33)41)25(38)26(35(3)4)31(32,2)15-30/h7-8,10-13,26,34,36-37,39,42H,14-15H2,1-5H3,(H2,33,41)/t26-,30+,31+,32-/m1/s1
• InChIKey: XHBRAQZJIANRNK-SSHYCOHZSA-N
• XLogP: 1.52
• TPSA: 207.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140506215) is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccc(NS(C)(=O)=O)cc5)c4C[C@@]3(C)C[C@@]12C.

What is the InChIKey of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is XHBRAQZJIANRNK-SSHYCOHZSA-N. The full InChI is InChI=1S/C32H33N3O9S/c1-30-14-19-17(9-6-16-7-11-18(12-8-16)34-45(5,43)44)10-13-20(36)21(19)24(37)23(30)28(40)32(42)27(39)22(29(33)41)25(38)26(35(3)4)31(32,2)15-30/h7-8,10-13,26,34,36-37,39,42H,14-15H2,1-5H3,(H2,33,41)/t26-,30+,31+,32-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 635.70 g/mol, XLogP of 1.52, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140506215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).