13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C30H49N5O7 — CID 85261982

About 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 85261982) has the molecular formula C30H49N5O7 and a molecular weight of 591.75 g/mol. Its IUPAC name is 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

• Compound Name: 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• PubChem CID: 85261982
• Molecular Formula: C30H49N5O7
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.36
• IUPAC Name: 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• SMILES: C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C30H49N5O7/c1-9-13-22-28(39)35-17-12-14-21(35)27(38)32-24(18(4)10-2)29(40)34(8)25(19(5)11-3)30(41)33(7)20(6)26(37)31-16-15-23(36)42-22/h9,18-22,24-25H,1,10-17H2,2-8H3,(H,31,37)(H,32,38)
• InChIKey: HLRYHDDTULAZQQ-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The IUPAC name of 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 85261982) is 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

What is the SMILES notation for 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The canonical SMILES for 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O.

What is the InChIKey of 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The InChIKey is HLRYHDDTULAZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N5O7/c1-9-13-22-28(39)35-17-12-14-21(35)27(38)32-24(18(4)10-2)29(40)34(8)25(19(5)11-3)30(41)33(7)20(6)26(37)31-16-15-23(36)42-22/h9,18-22,24-25H,1,10-17H2,2-8H3,(H,31,37)(H,32,38).

What are the key properties of 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 591.75 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 85261982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).