(3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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

C60H92N8O11 — CID 56661872

About (3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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 56661872) has the molecular formula C60H92N8O11 and a molecular weight of 1101.44 g/mol. Its IUPAC name is (3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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: 56661872
• Molecular Formula: C60H92N8O11
• Molecular Weight: 1101.44 g/mol
• Exact Mass: 1100.69
• IUPAC Name: (3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)C(C(C)CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C60H92N8O11/c1-16-38(9)47-58(76)65(13)48(36(5)6)53(71)61-43(31-35(3)4)56(74)67(15)50(40(11)34-69)60(78)79-51(39(10)17-2)59(77)66(14)49(37(7)8)54(72)62-44(32-41-25-20-18-21-26-41)55(73)64(12)46(33-42-27-22-19-23-28-42)57(75)68-30-24-29-45(68)52(70)63-47/h18-23,25-28,35-40,43-51,69H,16-17,24,29-34H2,1-15H3,(H,61,71)(H,62,72)(H,63,70)/t38-,39-,40?,43-,44-,45-,46-,47-,48-,49-,50?,51+/m0/s1
• InChIKey: UYMZQZSAAAVOHF-PBCHIIMQSA-N
• XLogP: 4.23
• TPSA: 235.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.44
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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 56661872) is (3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)C(C(C)CO)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,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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 UYMZQZSAAAVOHF-PBCHIIMQSA-N. The full InChI is InChI=1S/C60H92N8O11/c1-16-38(9)47-58(76)65(13)48(36(5)6)53(71)61-43(31-35(3)4)56(74)67(15)50(40(11)34-69)60(78)79-51(39(10)17-2)59(77)66(14)49(37(7)8)54(72)62-44(32-41-25-20-18-21-26-41)55(73)64(12)46(33-42-27-22-19-23-28-42)57(75)68-30-24-29-45(68)52(70)63-47/h18-23,25-28,35-40,43-51,69H,16-17,24,29-34H2,1-15H3,(H,61,71)(H,62,72)(H,63,70)/t38-,39-,40?,43-,44-,45-,46-,47-,48-,49-,50?,51+/m0/s1.

What are the key properties of (3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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 1101.44 g/mol, XLogP of 4.23, 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,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-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 56661872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).