(3S,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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

C59H96N8O11 — CID 56668767

About (3S,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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 56668767) has the molecular formula C59H96N8O11 and a molecular weight of 1093.46 g/mol. Its IUPAC name is (3S,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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: 56668767
• Molecular Formula: C59H96N8O11
• Molecular Weight: 1093.46 g/mol
• Exact Mass: 1092.72
• IUPAC Name: (3S,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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](Cc2ccccc2)N(C)C(=O)C(C2CCCCC2)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/C59H96N8O11/c1-17-37(9)44-55(73)64(14)46(35(5)6)51(69)60-41(32-34(3)4)53(71)66(16)49(59(11,12)77)58(76)78-48(38(10)18-2)57(75)65(15)47(36(7)8)52(70)62-45(40-28-23-20-24-29-40)56(74)63(13)43(33-39-26-21-19-22-27-39)54(72)67-31-25-30-42(67)50(68)61-44/h19,21-22,26-27,34-38,40-49,77H,17-18,20,23-25,28-33H2,1-16H3,(H,60,69)(H,61,68)(H,62,70)/t37-,38-,41-,42-,43-,44-,45?,46-,47-,48+,49+/m0/s1
• InChIKey: CFSVXJIFWLIWRG-WUUUEZBVSA-N
• XLogP: 4.71
• TPSA: 235.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.46
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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 56668767) is (3S,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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](Cc2ccccc2)N(C)C(=O)C(C2CCCCC2)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,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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 CFSVXJIFWLIWRG-WUUUEZBVSA-N. The full InChI is InChI=1S/C59H96N8O11/c1-17-37(9)44-55(73)64(14)46(35(5)6)51(69)60-41(32-34(3)4)53(71)66(16)49(59(11,12)77)58(76)78-48(38(10)18-2)57(75)65(15)47(36(7)8)52(70)62-45(40-28-23-20-24-29-40)56(74)63(13)43(33-39-26-21-19-22-27-39)54(72)67-31-25-30-42(67)50(68)61-44/h19,21-22,26-27,34-38,40-49,77H,17-18,20,23-25,28-33H2,1-16H3,(H,60,69)(H,61,68)(H,62,70)/t37-,38-,41-,42-,43-,44-,45?,46-,47-,48+,49+/m0/s1.

What are the key properties of (3S,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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 1093.46 g/mol, XLogP of 4.71, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,15S,18S,21S,24S,27S)-3-benzyl-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-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 56668767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).