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

C61H94N8O11 — CID 10843832

About (3S,6S,9S,12R,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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 10843832) has the molecular formula C61H94N8O11 and a molecular weight of 1115.47 g/mol. Its IUPAC name is (3S,6S,9S,12R,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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: 10843832
• Molecular Formula: C61H94N8O11
• Molecular Weight: 1115.47 g/mol
• Exact Mass: 1114.70
• IUPAC Name: (3S,6S,9S,12R,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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)C2CCCN2C(=O)[C@H](Cc2ccccc2)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)(O)CC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C61H94N8O11/c1-17-39(10)47-58(76)66(14)48(37(6)7)53(71)62-43(33-36(4)5)56(74)68(16)51(61(12,79)19-3)60(78)80-50(40(11)18-2)59(77)67(15)49(38(8)9)54(72)63-44(34-41-27-22-20-23-28-41)55(73)65(13)46(35-42-29-24-21-25-30-42)57(75)69-32-26-31-45(69)52(70)64-47/h20-25,27-30,36-40,43-51,79H,17-19,26,31-35H2,1-16H3,(H,62,71)(H,63,72)(H,64,70)/t39-,40-,43-,44-,45?,46-,47-,48-,49-,50+,51-,61+/m0/s1
• InChIKey: BTRMGOXOFWTLDN-FQLQLYQSSA-N
• XLogP: 4.76
• TPSA: 235.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.47
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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 10843832) is (3S,6S,9S,12R,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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)C2CCCN2C(=O)[C@H](Cc2ccccc2)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)(O)CC)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,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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 BTRMGOXOFWTLDN-FQLQLYQSSA-N. The full InChI is InChI=1S/C61H94N8O11/c1-17-39(10)47-58(76)66(14)48(37(6)7)53(71)62-43(33-36(4)5)56(74)68(16)51(61(12,79)19-3)60(78)80-50(40(11)18-2)59(77)67(15)49(38(8)9)54(72)63-44(34-41-27-22-20-23-28-41)55(73)65(13)46(35-42-29-24-21-25-30-42)57(75)69-32-26-31-45(69)52(70)64-47/h20-25,27-30,36-40,43-51,79H,17-19,26,31-35H2,1-16H3,(H,62,71)(H,63,72)(H,64,70)/t39-,40-,43-,44-,45?,46-,47-,48-,49-,50+,51-,61+/m0/s1.

What are the key properties of (3S,6S,9S,12R,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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 1115.47 g/mol, XLogP of 4.76, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-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 10843832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).