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

C78H103N9O11 — CID 139528182

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

(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 139528182) has the molecular formula C78H103N9O11 and a molecular weight of 1342.73 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 139528182
• Molecular Formula: C78H103N9O11
• Molecular Weight: 1342.73 g/mol
• Exact Mass: 1341.78
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)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/C78H103N9O11/c1-17-49(9)64-75(94)83(14)65(47(5)6)70(89)79-58(42-46(3)4)73(92)85(16)68(78(11,12)97)77(96)98-67(50(10)18-2)76(95)84(15)66(48(7)8)71(90)80-59(44-51-28-20-19-21-29-51)72(91)82(13)63(74(93)86-41-27-36-62(86)69(88)81-64)45-52-30-26-31-54(43-52)53-37-39-55(40-38-53)87-60-34-24-22-32-56(60)57-33-23-25-35-61(57)87/h19-26,28-35,37-40,43,46-50,58-59,62-68,97H,17-18,27,36,41-42,44-45H2,1-16H3,(H,79,89)(H,80,90)(H,81,88)/t49-,50-,58-,59-,62-,63-,64-,65-,66-,67+,68+/m0/s1
• InChIKey: RJWSUXDQMYSMFL-FJGSDQRRSA-N
• XLogP: 9.14
• TPSA: 240.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.73
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
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]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 139528182) is (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

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

The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)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]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The InChIKey is RJWSUXDQMYSMFL-FJGSDQRRSA-N. The full InChI is InChI=1S/C78H103N9O11/c1-17-49(9)64-75(94)83(14)65(47(5)6)70(89)79-58(42-46(3)4)73(92)85(16)68(78(11,12)97)77(96)98-67(50(10)18-2)76(95)84(15)66(48(7)8)71(90)80-59(44-51-28-20-19-21-29-51)72(91)82(13)63(74(93)86-41-27-36-62(86)69(88)81-64)45-52-30-26-31-54(43-52)53-37-39-55(40-38-53)87-60-34-24-22-32-56(60)57-33-23-25-35-61(57)87/h19-26,28-35,37-40,43,46-50,58-59,62-68,97H,17-18,27,36,41-42,44-45H2,1-16H3,(H,79,89)(H,80,90)(H,81,88)/t49-,50-,58-,59-,62-,63-,64-,65-,66-,67+,68+/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]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1342.73 g/mol, XLogP of 9.14, 15 rotatable bonds, 4 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]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 139528182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).