(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H35FN4O8 — CID 67817150

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67817150) has the molecular formula C30H35FN4O8 and a molecular weight of 598.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67817150
• Molecular Formula: C30H35FN4O8
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.24
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-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)cc(CN5CCC6(CCNC6=O)CC5)c(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H35FN4O8/c1-34(2)22-16-10-13-9-15-19(23(37)18(13)25(39)30(16,43)26(40)20(24(22)38)27(32)41)17(36)11-14(21(15)31)12-35-7-4-29(5-8-35)3-6-33-28(29)42/h11,13,16,22,36-37,40,43H,3-10,12H2,1-2H3,(H2,32,41)(H,33,42)/t13-,16-,22-,30-/m0/s1
• InChIKey: JPPLFQVFXXMYMS-RSOPFNNPSA-N
• XLogP: 0.21
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67817150) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-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)cc(CN5CCC6(CCNC6=O)CC5)c(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JPPLFQVFXXMYMS-RSOPFNNPSA-N. The full InChI is InChI=1S/C30H35FN4O8/c1-34(2)22-16-10-13-9-15-19(23(37)18(13)25(39)30(16,43)26(40)20(24(22)38)27(32)41)17(36)11-14(21(15)31)12-35-7-4-29(5-8-35)3-6-33-28(29)42/h11,13,16,22,36-37,40,43H,3-10,12H2,1-2H3,(H2,32,41)(H,33,42)/t13-,16-,22-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 598.63 g/mol, XLogP of 0.21, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67817150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).