[1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid

C46H71BN5O6+ — CID 59641615

About [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid

[1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid (PubChem CID 59641615) has the molecular formula C46H71BN5O6+ and a molecular weight of 800.92 g/mol. Its IUPAC name is [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid.

Molecular Properties

• Compound Name: [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid
• PubChem CID: 59641615
• Molecular Formula: C46H71BN5O6+
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.55
• IUPAC Name: [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid
• SMILES: CNC(CCCCNC(=O)CCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)N(CCNC(=O)C[n+]1cccc(B(O)O)c1)c1ccccc1
• InChI: InChI=1S/C46H70BN5O6/c1-32(38-18-19-39-37-17-16-33-29-36(53)21-23-45(33,2)40(37)22-24-46(38,39)3)15-20-42(54)49-25-9-8-14-41(48-4)44(56)52(35-12-6-5-7-13-35)28-26-50-43(55)31-51-27-10-11-34(30-51)47(57)58/h5-7,10-13,27,30,32-33,36-41,48,53,57-58H,8-9,14-26,28-29,31H2,1-4H3,(H-,49,50,54,55)/p+1/t32?,33-,36-,37?,38?,39?,40?,41?,45+,46-/m0/s1
• InChIKey: YUDOCIIDDMXGLC-QUXLXPIBSA-O
• XLogP: 4.11
• TPSA: 155.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid?

The IUPAC name of [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid (CID 59641615) is [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid.

What is the SMILES notation for [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid?

The canonical SMILES for [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid is CNC(CCCCNC(=O)CCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)N(CCNC(=O)C[n+]1cccc(B(O)O)c1)c1ccccc1.

What is the InChIKey of [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid?

The InChIKey is YUDOCIIDDMXGLC-QUXLXPIBSA-O. The full InChI is InChI=1S/C46H70BN5O6/c1-32(38-18-19-39-37-17-16-33-29-36(53)21-23-45(33,2)40(37)22-24-46(38,39)3)15-20-42(54)49-25-9-8-14-41(48-4)44(56)52(35-12-6-5-7-13-35)28-26-50-43(55)31-51-27-10-11-34(30-51)47(57)58/h5-7,10-13,27,30,32-33,36-41,48,53,57-58H,8-9,14-26,28-29,31H2,1-4H3,(H-,49,50,54,55)/p+1/t32?,33-,36-,37?,38?,39?,40?,41?,45+,46-/m0/s1.

What are the key properties of [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid?

[1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid has a molecular weight of 800.92 g/mol, XLogP of 4.11, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid is sourced from PubChem (CID 59641615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).