(4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C43H51ClN3O9P — CID 153484676

About (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 153484676) has the molecular formula C43H51ClN3O9P and a molecular weight of 820.32 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 153484676
• Molecular Formula: C43H51ClN3O9P
• Molecular Weight: 820.32 g/mol
• Exact Mass: 819.31
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(NC(=O)CCCCCCCP(C)(Cl)(c3ccccc3)c3ccccc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C43H51ClN3O9P/c1-24-27-21-22-28(46-29(48)20-14-6-5-7-15-23-57(4,44,25-16-10-8-11-17-25)26-18-12-9-13-19-26)36(49)31(27)37(50)32-30(24)38(51)34-35(47(2)3)39(52)33(42(45)55)41(54)43(34,56)40(32)53/h8-13,16-19,21-22,24,30,34-35,38,49-51,54,56H,5-7,14-15,20,23H2,1-4H3,(H2,45,55)(H,46,48)/t24-,30+,34+,35-,38-,43-/m0/s1
• InChIKey: GYTVIZJJLSOMDY-VPJOIMJOSA-N
• XLogP: 4.76
• TPSA: 210.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.32
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 153484676) is (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(NC(=O)CCCCCCCP(C)(Cl)(c3ccccc3)c3ccccc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GYTVIZJJLSOMDY-VPJOIMJOSA-N. The full InChI is InChI=1S/C43H51ClN3O9P/c1-24-27-21-22-28(46-29(48)20-14-6-5-7-15-23-57(4,44,25-16-10-8-11-17-25)26-18-12-9-13-19-26)36(49)31(27)37(50)32-30(24)38(51)34-35(47(2)3)39(52)33(42(45)55)41(54)43(34,56)40(32)53/h8-13,16-19,21-22,24,30,34-35,38,49-51,54,56H,5-7,14-15,20,23H2,1-4H3,(H2,45,55)(H,46,48)/t24-,30+,34+,35-,38-,43-/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 820.32 g/mol, XLogP of 4.76, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aR)-9-[8-(chloro-methyl-diphenyl-λ5-phosphanyl)octanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 153484676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).