(3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

C43H57N5O7 — CID 163114090

About (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

(3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone (PubChem CID 163114090) has the molecular formula C43H57N5O7 and a molecular weight of 755.96 g/mol. Its IUPAC name is (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone.

Molecular Properties

• Compound Name: (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
• PubChem CID: 163114090
• Molecular Formula: C43H57N5O7
• Molecular Weight: 755.96 g/mol
• Exact Mass: 755.43
• IUPAC Name: (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
• SMILES: C#CCCC[C@@H]1OC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C
• InChI: InChI=1S/C43H57N5O7/c1-9-10-13-24-35-43(5,6)42(54)45-36(28(2)3)40(52)47(8)34(27-31-21-16-12-17-22-31)39(51)48-25-18-23-32(48)38(50)46(7)33(26-30-19-14-11-15-20-30)37(49)44-29(4)41(53)55-35/h1,11-12,14-17,19-22,28-29,32-36H,10,13,18,23-27H2,2-8H3,(H,44,49)(H,45,54)/t29-,32+,33+,34+,35+,36+/m1/s1
• InChIKey: UQBZXGHVULROAE-AZDFXORZSA-N
• XLogP: 3.52
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.96
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?

The IUPAC name of (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone (CID 163114090) is (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone.

What is the SMILES notation for (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?

The canonical SMILES for (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone is C#CCCC[C@@H]1OC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=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,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?

The InChIKey is UQBZXGHVULROAE-AZDFXORZSA-N. The full InChI is InChI=1S/C43H57N5O7/c1-9-10-13-24-35-43(5,6)42(54)45-36(28(2)3)40(52)47(8)34(27-31-21-16-12-17-22-31)39(51)48-25-18-23-32(48)38(50)46(7)33(26-30-19-14-11-15-20-30)37(49)44-29(4)41(53)55-35/h1,11-12,14-17,19-22,28-29,32-36H,10,13,18,23-27H2,2-8H3,(H,44,49)(H,45,54)/t29-,32+,33+,34+,35+,36+/m1/s1.

What are the key properties of (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?

(3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone has a molecular weight of 755.96 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone is sourced from PubChem (CID 163114090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).