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

C37H55ClN3O9P — CID 153484674

About (4S,4aR,5S,5aR,6R,12aR)-9-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 153484674) has the molecular formula C37H55ClN3O9P and a molecular weight of 752.29 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-9-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 153484674
• Molecular Formula: C37H55ClN3O9P
• Molecular Weight: 752.29 g/mol
• Exact Mass: 751.34
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aR)-9-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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)CCCCCCCCCCCP(C)(C)(C)Cl)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/C37H55ClN3O9P/c1-20-21-17-18-22(40-23(42)16-14-12-10-8-7-9-11-13-15-19-51(4,5,6)38)30(43)25(21)31(44)26-24(20)32(45)28-29(41(2)3)33(46)27(36(39)49)35(48)37(28,50)34(26)47/h17-18,20,24,28-29,32,43-45,48,50H,7-16,19H2,1-6H3,(H2,39,49)(H,40,42)/t20-,24+,28+,29-,32-,37-/m0/s1
• InChIKey: HAMLXDMVQSOUGN-GFVYVSPCSA-N
• XLogP: 4.93
• TPSA: 210.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.29
LogP ≤ 5	4.93
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-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 153484674) is (4S,4aR,5S,5aR,6R,12aR)-9-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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)CCCCCCCCCCCP(C)(C)(C)Cl)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-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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 HAMLXDMVQSOUGN-GFVYVSPCSA-N. The full InChI is InChI=1S/C37H55ClN3O9P/c1-20-21-17-18-22(40-23(42)16-14-12-10-8-7-9-11-13-15-19-51(4,5,6)38)30(43)25(21)31(44)26-24(20)32(45)28-29(41(2)3)33(46)27(36(39)49)35(48)37(28,50)34(26)47/h17-18,20,24,28-29,32,43-45,48,50H,7-16,19H2,1-6H3,(H2,39,49)(H,40,42)/t20-,24+,28+,29-,32-,37-/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-9-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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 752.29 g/mol, XLogP of 4.93, 15 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-[12-[chloro(trimethyl)-λ5-phosphanyl]dodecanoylamino]-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 153484674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).