(3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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 10676770

About (3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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 10676770) has the molecular formula C43H63N5O9 and a molecular weight of 794.00 g/mol. Its IUPAC name is (3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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: 10676770
• Molecular Formula: C43H63N5O9
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.46
• IUPAC Name: (3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C
• InChI: InChI=1S/C43H63N5O9/c1-12-13-15-22-32-43(9,10)42(55)46-34(26(4)5)39(52)47(11)35(27(6)7)41(54)56-31(24-29-19-16-14-17-20-29)38(51)48-23-18-21-30(48)36(49)45-33(25(2)3)37(50)44-28(8)40(53)57-32/h1,14,16-17,19-20,25-28,30-35H,13,15,18,21-24H2,2-11H3,(H,44,50)(H,45,49)(H,46,55)/t28-,30-,31-,32-,33-,34-,35+/m0/s1
• InChIKey: UDYHMKFAZLLWNB-GEWPGQKGSA-N
• XLogP: 3.16
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• 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,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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 10676770) is (3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C.

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

What are the key properties of (3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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 10676770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).