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

C60H92N8O10 — CID 51351746

IUPAC(3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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
SMILESCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C60H92N8O10/c1-17-39(12)51-55(72)63-47(36(6)7)53(70)61-44(32-41-25-20-18-21-26-41)56(73)65(14)46(33-42-27-22-19-23-28-42)58(75)68-30-24-29-45(68)52(69)64-48(40(13)35(4)5)59(76)66(15)49(37(8)9)54(71)62-43(31-34(2)3)57(74)67(16)50(38(10)11)60(77)78-51/h18-23,25-28,34-40,43-51H,17,24,29-33H2,1-16H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)/t39-,40-,43+,44+,45+,46+,47?,48-,49+,50+,51+/m1/s1
InChIKeyYHSKJPXGXIYLHB-OTNPUQRPSA-N
MW1085.44 g/mol
LogP5.16
Rot. Bonds13

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

(3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 51351746) has the molecular formula C60H92N8O10 and a molecular weight of 1085.44 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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(3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 CID51351746
Molecular FormulaC60H92N8O10
Molecular Weight1085.44 g/mol
Exact Mass1084.69
IUPAC Name(3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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
SMILESCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C60H92N8O10/c1-17-39(12)51-55(72)63-47(36(6)7)53(70)61-44(32-41-25-20-18-21-26-41)56(73)65(14)46(33-42-27-22-19-23-28-42)58(75)68-30-24-29-45(68)52(69)64-48(40(13)35(4)5)59(76)66(15)49(37(8)9)54(71)62-43(31-34(2)3)57(74)67(16)50(38(10)11)60(77)78-51/h18-23,25-28,34-40,43-51H,17,24,29-33H2,1-16H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)/t39-,40-,43+,44+,45+,46+,47?,48-,49+,50+,51+/m1/s1
InChIKeyYHSKJPXGXIYLHB-OTNPUQRPSA-N
XLogP5.16
TPSA223.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.44
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 51351746) is (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)NC1=O.
What is the InChIKey of (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 YHSKJPXGXIYLHB-OTNPUQRPSA-N. The full InChI is InChI=1S/C60H92N8O10/c1-17-39(12)51-55(72)63-47(36(6)7)53(70)61-44(32-41-25-20-18-21-26-41)56(73)65(14)46(33-42-27-22-19-23-28-42)58(75)68-30-24-29-45(68)52(69)64-48(40(13)35(4)5)59(76)66(15)49(37(8)9)54(71)62-43(31-34(2)3)57(74)67(16)50(38(10)11)60(77)78-51/h18-23,25-28,34-40,43-51H,17,24,29-33H2,1-16H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)/t39-,40-,43+,44+,45+,46+,47?,48-,49+,50+,51+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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?
(3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 1085.44 g/mol, XLogP of 5.16, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-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 51351746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).