(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone

C67H97F3N8O11 — CID 139528256

About (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone

(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone (PubChem CID 139528256) has the molecular formula C67H97F3N8O11 and a molecular weight of 1247.55 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone
• PubChem CID: 139528256
• Molecular Formula: C67H97F3N8O11
• Molecular Weight: 1247.55 g/mol
• Exact Mass: 1246.72
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(O)[C@H](Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C67H97F3N8O11/c1-17-41(9)52-63(85)75(14)53(39(5)6)58(80)71-48(34-38(3)4)61(83)77(16)56(66(11,12)88)65(87)89-55(42(10)18-2)64(86)76(15)54(40(7)8)59(81)72-49(36-43-24-20-19-21-25-43)60(82)74(13)51(62(84)78-33-23-28-50(78)57(79)73-52)37-44-26-22-27-46(35-44)45-29-31-47(32-30-45)67(68,69)70/h19-22,24-27,29-32,35,38-42,48-56,62,84,88H,17-18,23,28,33-34,36-37H2,1-16H3,(H,71,80)(H,72,81)(H,73,79)/t41-,42-,48-,49-,50-,51-,52-,53-,54-,55+,56+,62?/m0/s1
• InChIKey: RLTVIHWXVCHCPJ-PCCXHUEKSA-N
• XLogP: 6.85
• TPSA: 238.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.55
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone?

The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone (CID 139528256) is (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone.

What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone?

The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(O)[C@H](Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone?

The InChIKey is RLTVIHWXVCHCPJ-PCCXHUEKSA-N. The full InChI is InChI=1S/C67H97F3N8O11/c1-17-41(9)52-63(85)75(14)53(39(5)6)58(80)71-48(34-38(3)4)61(83)77(16)56(66(11,12)88)65(87)89-55(42(10)18-2)64(86)76(15)54(40(7)8)59(81)72-49(36-43-24-20-19-21-25-43)60(82)74(13)51(62(84)78-33-23-28-50(78)57(79)73-52)37-44-26-22-27-46(35-44)45-29-31-47(32-30-45)67(68,69)70/h19-22,24-27,29-32,35,38-42,48-56,62,84,88H,17-18,23,28,33-34,36-37H2,1-16H3,(H,71,80)(H,72,81)(H,73,79)/t41-,42-,48-,49-,50-,51-,52-,53-,54-,55+,56+,62?/m0/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone?

(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone has a molecular weight of 1247.55 g/mol, XLogP of 6.85, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-2-hydroxy-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-5,8,11,14,17,20,23,26-octone is sourced from PubChem (CID 139528256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).