[3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

C42H67N7O14S — CID 177477919

About [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

[3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate (PubChem CID 177477919) has the molecular formula C42H67N7O14S and a molecular weight of 926.10 g/mol. Its IUPAC name is [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• PubChem CID: 177477919
• Molecular Formula: C42H67N7O14S
• Molecular Weight: 926.10 g/mol
• Exact Mass: 925.45
• IUPAC Name: [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• SMILES: CC[C@H](C)C1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(NC(=O)C(O)COS(=O)(=O)O)C(=O)NC(CCCCN(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
• InChI: InChI=1S/C42H67N7O14S/c1-9-24(3)33-42(58)63-26(5)34(46-38(54)31(50)23-62-64(59,60)61)39(55)43-28(18-14-15-21-47(6)7)36(52)44-29-19-20-32(51)49(40(29)56)35(25(4)10-2)41(57)48(8)30(37(53)45-33)22-27-16-12-11-13-17-27/h11-13,16-17,24-26,28-35,50-51H,9-10,14-15,18-23H2,1-8H3,(H,43,55)(H,44,52)(H,45,53)(H,46,54)(H,59,60,61)/t24-,25-,26+,28?,29-,30-,31?,32+,33-,34?,35?/m0/s1
• InChIKey: HPIIIDVGWCXNRX-KEBKZORJSA-N
• XLogP: -0.75
• TPSA: 290.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.10
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

The IUPAC name of [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate (CID 177477919) is [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate.

What is the SMILES notation for [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

The canonical SMILES for [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate is CC[C@H](C)C1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(NC(=O)C(O)COS(=O)(=O)O)C(=O)NC(CCCCN(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O.

What is the InChIKey of [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

The InChIKey is HPIIIDVGWCXNRX-KEBKZORJSA-N. The full InChI is InChI=1S/C42H67N7O14S/c1-9-24(3)33-42(58)63-26(5)34(46-38(54)31(50)23-62-64(59,60)61)39(55)43-28(18-14-15-21-47(6)7)36(52)44-29-19-20-32(51)49(40(29)56)35(25(4)10-2)41(57)48(8)30(37(53)45-33)22-27-16-12-11-13-17-27/h11-13,16-17,24-26,28-35,50-51H,9-10,14-15,18-23H2,1-8H3,(H,43,55)(H,44,52)(H,45,53)(H,46,54)(H,59,60,61)/t24-,25-,26+,28?,29-,30-,31?,32+,33-,34?,35?/m0/s1.

What are the key properties of [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

[3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate has a molecular weight of 926.10 g/mol, XLogP of -0.75, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(5S,8S,11R,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate is sourced from PubChem (CID 177477919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).