(1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

C27H42N2O6S2 — CID 123911324

About (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

(1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (PubChem CID 123911324) has the molecular formula C27H42N2O6S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.

Molecular Properties

• Compound Name: (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
• PubChem CID: 123911324
• Molecular Formula: C27H42N2O6S2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.25
• IUPAC Name: (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
• SMILES: CSCC/C=C/[C@H]1CC(=O)C[C@H](C(C)C)C(=O)N[C@@H]2CSC(C)C(CC2=O)C(=O)N[C@@H](C(C)C)C(=O)O1
• InChI: InChI=1S/C27H42N2O6S2/c1-15(2)20-12-18(30)11-19(9-7-8-10-36-6)35-27(34)24(16(3)4)29-26(33)21-13-23(31)22(28-25(20)32)14-37-17(21)5/h7,9,15-17,19-22,24H,8,10-14H2,1-6H3,(H,28,32)(H,29,33)/b9-7+/t17?,19-,20+,21?,22+,24-/m0/s1
• InChIKey: KKDMHRZUDMHIKB-MIYXSLTNSA-N
• XLogP: 3.18
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?

The IUPAC name of (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (CID 123911324) is (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.

What is the SMILES notation for (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?

The canonical SMILES for (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is CSCC/C=C/[C@H]1CC(=O)C[C@H](C(C)C)C(=O)N[C@@H]2CSC(C)C(CC2=O)C(=O)N[C@@H](C(C)C)C(=O)O1.

What is the InChIKey of (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?

The InChIKey is KKDMHRZUDMHIKB-MIYXSLTNSA-N. The full InChI is InChI=1S/C27H42N2O6S2/c1-15(2)20-12-18(30)11-19(9-7-8-10-36-6)35-27(34)24(16(3)4)29-26(33)21-13-23(31)22(28-25(20)32)14-37-17(21)5/h7,9,15-17,19-22,24H,8,10-14H2,1-6H3,(H,28,32)(H,29,33)/b9-7+/t17?,19-,20+,21?,22+,24-/m0/s1.

What are the key properties of (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?

(1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone has a molecular weight of 554.78 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is sourced from PubChem (CID 123911324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).