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

C40H57N5O9 — CID 163051615

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

(3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone (PubChem CID 163051615) has the molecular formula C40H57N5O9 and a molecular weight of 751.92 g/mol. Its IUPAC name is (3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone.

Molecular Properties

• Compound Name: (3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
• PubChem CID: 163051615
• Molecular Formula: C40H57N5O9
• Molecular Weight: 751.92 g/mol
• Exact Mass: 751.42
• IUPAC Name: (3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
• SMILES: C#CCCC[C@@H]1OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)OC(=O)C1(C)C
• InChI: InChI=1S/C40H57N5O9/c1-10-12-14-21-31-40(6,7)39(52)53-27(5)34(47)42-26(4)36(49)44(9)33(25(3)11-2)38(51)45-22-17-20-29(45)37(50)43(8)30(23-28-18-15-13-16-19-28)35(48)41-24-32(46)54-31/h1,13,15-16,18-19,25-27,29-31,33H,11-12,14,17,20-24H2,2-9H3,(H,41,48)(H,42,47)/t25-,26-,27+,29-,30-,31-,33+/m0/s1
• InChIKey: HWUUCABYFFQZHH-BMNBWFKWSA-N
• XLogP: 2.23
• TPSA: 171.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.92
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
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 (3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?

The IUPAC name of (3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone (CID 163051615) is (3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone.

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

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

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

The InChIKey is HWUUCABYFFQZHH-BMNBWFKWSA-N. The full InChI is InChI=1S/C40H57N5O9/c1-10-12-14-21-31-40(6,7)39(52)53-27(5)34(47)42-26(4)36(49)44(9)33(25(3)11-2)38(51)45-22-17-20-29(45)37(50)43(8)30(23-28-18-15-13-16-19-28)35(48)41-24-32(46)54-31/h1,13,15-16,18-19,25-27,29-31,33H,11-12,14,17,20-24H2,2-9H3,(H,41,48)(H,42,47)/t25-,26-,27+,29-,30-,31-,33+/m0/s1.

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

(3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone has a molecular weight of 751.92 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone is sourced from PubChem (CID 163051615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).