(3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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

C73H102N8O12 — CID 139528205

About (3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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 139528205) has the molecular formula C73H102N8O12 and a molecular weight of 1283.66 g/mol. Its IUPAC name is (3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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: 139528205
• Molecular Formula: C73H102N8O12
• Molecular Weight: 1283.66 g/mol
• Exact Mass: 1282.76
• IUPAC Name: (3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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(OCc4ccccc4)cc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(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(C(C)C)N(C)C1=O
• InChI: InChI=1S/C73H102N8O12/c1-17-47(9)59-70(88)78(14)60(45(5)6)65(83)74-55(39-44(3)4)68(86)80(16)63(73(11,12)91)72(90)93-62(48(10)18-2)71(89)79(15)61(46(7)8)66(84)75-56(41-49-27-21-19-22-28-49)67(85)77(13)58(69(87)81-38-26-33-57(81)64(82)76-59)42-51-31-25-32-53(40-51)52-34-36-54(37-35-52)92-43-50-29-23-20-24-30-50/h19-25,27-32,34-37,40,44-48,55-63,91H,17-18,26,33,38-39,41-43H2,1-16H3,(H,74,83)(H,75,84)(H,76,82)/t47-,48-,55-,56-,57-,58-,59-,60?,61?,62+,63+/m0/s1
• InChIKey: IJKHYLHQISPUPH-AWSVQEAPSA-N
• XLogP: 7.62
• TPSA: 244.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.66
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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 139528205) is (3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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(OCc4ccccc4)cc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(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(C(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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 IJKHYLHQISPUPH-AWSVQEAPSA-N. The full InChI is InChI=1S/C73H102N8O12/c1-17-47(9)59-70(88)78(14)60(45(5)6)65(83)74-55(39-44(3)4)68(86)80(16)63(73(11,12)91)72(90)93-62(48(10)18-2)71(89)79(15)61(46(7)8)66(84)75-56(41-49-27-21-19-22-28-49)67(85)77(13)58(69(87)81-38-26-33-57(81)64(82)76-59)42-51-31-25-32-53(40-51)52-34-36-54(37-35-52)92-43-50-29-23-20-24-30-50/h19-25,27-32,34-37,40,44-48,55-63,91H,17-18,26,33,38-39,41-43H2,1-16H3,(H,74,83)(H,75,84)(H,76,82)/t47-,48-,55-,56-,57-,58-,59-,60?,61?,62+,63+/m0/s1.

What are the key properties of (3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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 1283.66 g/mol, XLogP of 7.62, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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 139528205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).