(9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone

C66H99N11O11 — CID 134256656

About (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone

(9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone (PubChem CID 134256656) has the molecular formula C66H99N11O11 and a molecular weight of 1222.58 g/mol. Its IUPAC name is (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone.

Molecular Properties

• Compound Name: (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone
• PubChem CID: 134256656
• Molecular Formula: C66H99N11O11
• Molecular Weight: 1222.58 g/mol
• Exact Mass: 1221.75
• IUPAC Name: (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone
• SMILES: CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2cccc(-c3cnc(N4CCC(C)CC4)cn3)c2)N(C)C(=O)C(Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)CC)OC(=O)C(C(C)(C)O)N(C)C(=O)C(CC(C)C)NC(=O)[C@H](C)N(C)C1O
• InChI: InChI=1S/C66H99N11O11/c1-16-41(6)54-63(84)72(12)43(8)57(78)69-48(33-39(3)4)61(82)75(15)56(66(10,11)87)65(86)88-55(42(7)17-2)64(85)73(13)44(9)58(79)70-49(35-45-23-19-18-20-24-45)60(81)74(14)52(62(83)77-30-22-27-51(77)59(80)71-54)36-46-25-21-26-47(34-46)50-37-68-53(38-67-50)76-31-28-40(5)29-32-76/h18-21,23-26,34,37-44,48-49,51-52,54-56,63,84,87H,16-17,22,27-33,35-36H2,1-15H3,(H,69,78)(H,70,79)(H,71,80)/t41?,42?,43-,44-,48?,49?,51?,52?,54?,55+,56?,63?/m0/s1
• InChIKey: FJZGKCVRTBUPMV-JHHRKWCYSA-N
• XLogP: 4.58
• TPSA: 267.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone?

The IUPAC name of (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone (CID 134256656) is (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone.

What is the SMILES notation for (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone?

The canonical SMILES for (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone is CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2cccc(-c3cnc(N4CCC(C)CC4)cn3)c2)N(C)C(=O)C(Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)CC)OC(=O)C(C(C)(C)O)N(C)C(=O)C(CC(C)C)NC(=O)[C@H](C)N(C)C1O.

What is the InChIKey of (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone?

The InChIKey is FJZGKCVRTBUPMV-JHHRKWCYSA-N. The full InChI is InChI=1S/C66H99N11O11/c1-16-41(6)54-63(84)72(12)43(8)57(78)69-48(33-39(3)4)61(82)75(15)56(66(10,11)87)65(86)88-55(42(7)17-2)64(85)73(13)44(9)58(79)70-49(35-45-23-19-18-20-24-45)60(81)74(14)52(62(83)77-30-22-27-51(77)59(80)71-54)36-46-25-21-26-47(34-46)50-37-68-53(38-67-50)76-31-28-40(5)29-32-76/h18-21,23-26,34,37-44,48-49,51-52,54-56,63,84,87H,16-17,22,27-33,35-36H2,1-15H3,(H,69,78)(H,70,79)(H,71,80)/t41?,42?,43-,44-,48?,49?,51?,52?,54?,55+,56?,63?/m0/s1.

What are the key properties of (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone?

(9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone has a molecular weight of 1222.58 g/mol, XLogP of 4.58, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-23-hydroxy-15-(2-hydroxypropan-2-yl)-4,9,10,16,21,22-hexamethyl-3-[[3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]phenyl]methyl]-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,26-octone is sourced from PubChem (CID 134256656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).