(4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C34H40BN3O10 — CID 125125055

About (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 125125055) has the molecular formula C34H40BN3O10 and a molecular weight of 661.52 g/mol. Its IUPAC name is (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 125125055
• Molecular Formula: C34H40BN3O10
• Molecular Weight: 661.52 g/mol
• Exact Mass: 661.28
• IUPAC Name: (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: Cc1cccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)[C@@]4(O)C(=O)C5=C(O)c6c(O)cccc6[C@](C)(O)[C@@H]5C[C@H]4[C@@H](N(C)C)C2=O)CCO3)c1
• InChI: InChI=1S/C34H40BN3O10/c1-18-7-5-8-19(15-18)35-38(11-13-47-35,12-14-48-35)17-36-32(44)26-29(41)27(37(3)4)22-16-21-25(30(42)34(22,46)31(26)43)28(40)24-20(33(21,2)45)9-6-10-23(24)39/h5-10,15,21-22,27,39-40,43,45-46H,11-14,16-17H2,1-4H3,(H,36,44)/t21-,22+,27-,33+,34+,35?,38?/m1/s1
• InChIKey: CQXKZKLOXCINJB-VUXIRAHTSA-N
• XLogP: 0.25
• TPSA: 186.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.52
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 125125055) is (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is Cc1cccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)[C@@]4(O)C(=O)C5=C(O)c6c(O)cccc6[C@](C)(O)[C@@H]5C[C@H]4[C@@H](N(C)C)C2=O)CCO3)c1.

What is the InChIKey of (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is CQXKZKLOXCINJB-VUXIRAHTSA-N. The full InChI is InChI=1S/C34H40BN3O10/c1-18-7-5-8-19(15-18)35-38(11-13-47-35,12-14-48-35)17-36-32(44)26-29(41)27(37(3)4)22-16-21-25(30(42)34(22,46)31(26)43)28(40)24-20(33(21,2)45)9-6-10-23(24)39/h5-10,15,21-22,27,39-40,43,45-46H,11-14,16-17H2,1-4H3,(H,36,44)/t21-,22+,27-,33+,34+,35?,38?/m1/s1.

What are the key properties of (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

(4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 661.52 g/mol, XLogP of 0.25, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[1-(3-methylphenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 125125055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).