(3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

C43H63N5O9 — CID 54597438

About (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

(3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone (PubChem CID 54597438) has the molecular formula C43H63N5O9 and a molecular weight of 794.00 g/mol. Its IUPAC name is (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
• PubChem CID: 54597438
• Molecular Formula: C43H63N5O9
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.46
• IUPAC Name: (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
• SMILES: C#CCCC[C@@H]1OC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C
• InChI: InChI=1S/C43H63N5O9/c1-11-13-15-22-32-43(8,9)42(55)46-34(26(3)4)39(52)47(10)31(24-29-19-16-14-17-20-29)41(54)57-36(27(5)6)40(53)48-23-18-21-30(48)37(50)45-35(28(7)12-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,12-13,15,18,21-25H2,2-10H3,(H,44,51)(H,45,50)(H,46,55)/t28-,30-,31-,32-,34-,35-,36-/m0/s1
• InChIKey: ZHHKJHQJBVODGP-NSYLWNNOSA-N
• XLogP: 3.16
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?

The IUPAC name of (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone (CID 54597438) is (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone.

What is the SMILES notation for (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?

The canonical SMILES for (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone is C#CCCC[C@@H]1OC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C.

What is the InChIKey of (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?

The InChIKey is ZHHKJHQJBVODGP-NSYLWNNOSA-N. The full InChI is InChI=1S/C43H63N5O9/c1-11-13-15-22-32-43(8,9)42(55)46-34(26(3)4)39(52)47(10)31(24-29-19-16-14-17-20-29)41(54)57-36(27(5)6)40(53)48-23-18-21-30(48)37(50)45-35(28(7)12-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,12-13,15,18,21-25H2,2-10H3,(H,44,51)(H,45,50)(H,46,55)/t28-,30-,31-,32-,34-,35-,36-/m0/s1.

What are the key properties of (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?

(3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone has a molecular weight of 794.00 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone is sourced from PubChem (CID 54597438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).