(3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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

C59H90N8O11 — CID 163055795

About (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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

(3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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 163055795) has the molecular formula C59H90N8O11 and a molecular weight of 1087.41 g/mol. Its IUPAC name is (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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: (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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: 163055795
• Molecular Formula: C59H90N8O11
• Molecular Weight: 1087.41 g/mol
• Exact Mass: 1086.67
• IUPAC Name: (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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]1OC(=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)C(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C59H90N8O11/c1-17-38(10)48-57(75)65(15)47(37(8)9)52(70)61-42(32-39-25-20-18-21-26-39)53(71)63(13)44(33-40-27-22-19-23-28-40)55(73)67-30-24-29-43(67)50(68)62-45(35(4)5)56(74)64(14)46(36(6)7)51(69)60-41(31-34(2)3)54(72)66(16)49(58(76)78-48)59(11,12)77/h18-23,25-28,34-38,41-49,77H,17,24,29-33H2,1-16H3,(H,60,69)(H,61,70)(H,62,68)/t38-,41+,42+,43-,44+,45+,46+,47-,48-,49-/m0/s1
• InChIKey: VOHALDDSFQVBOL-JUNAZLDTSA-N
• XLogP: 3.98
• 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	1087.41
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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 (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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 163055795) is (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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 (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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 (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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]1OC(=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)C(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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 VOHALDDSFQVBOL-JUNAZLDTSA-N. The full InChI is InChI=1S/C59H90N8O11/c1-17-38(10)48-57(75)65(15)47(37(8)9)52(70)61-42(32-39-25-20-18-21-26-39)53(71)63(13)44(33-40-27-22-19-23-28-40)55(73)67-30-24-29-43(67)50(68)62-45(35(4)5)56(74)64(14)46(36(6)7)51(69)60-41(31-34(2)3)54(72)66(16)49(58(76)78-48)59(11,12)77/h18-23,25-28,34-38,41-49,77H,17,24,29-33H2,1-16H3,(H,60,69)(H,61,70)(H,62,68)/t38-,41+,42+,43-,44+,45+,46+,47-,48-,49-/m0/s1.

What are the key properties of (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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?

(3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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 1087.41 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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 163055795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).