(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H36N4O10 — CID 146374268

About (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 146374268) has the molecular formula C30H36N4O10 and a molecular weight of 612.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 146374268
• Molecular Formula: C30H36N4O10
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.24
• IUPAC Name: (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCN1CC(=O)N(c2cc(OC)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCCC)[C@@H]4C[C@@H]2C3)C1=O
• InChI: InChI=1S/C30H36N4O10/c1-4-6-8-33-12-18(35)34(29(33)42)16-11-17(44-3)14-9-13-10-15-22(32-7-5-2)25(38)21(28(31)41)27(40)30(15,43)26(39)19(13)24(37)20(14)23(16)36/h11,13,15,22,32,36-37,40,43H,4-10,12H2,1-3H3,(H2,31,41)/t13-,15-,22-,30-/m0/s1
• InChIKey: HJCAMFKNJUIXAJ-RYFUPDHPSA-N
• XLogP: 0.98
• TPSA: 220.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 146374268) is (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCN1CC(=O)N(c2cc(OC)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCCC)[C@@H]4C[C@@H]2C3)C1=O.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is HJCAMFKNJUIXAJ-RYFUPDHPSA-N. The full InChI is InChI=1S/C30H36N4O10/c1-4-6-8-33-12-18(35)34(29(33)42)16-11-17(44-3)14-9-13-10-15-22(32-7-5-2)25(38)21(28(31)41)27(40)30(15,43)26(39)19(13)24(37)20(14)23(16)36/h11,13,15,22,32,36-37,40,43H,4-10,12H2,1-3H3,(H2,31,41)/t13-,15-,22-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 612.64 g/mol, XLogP of 0.98, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 146374268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).