(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone

C57H85N9O9 — CID 10011321

IUPAC(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C57H85N9O9/c1-11-36(9)47-54(72)61-41(30-34(5)6)51(69)62-46(35(7)8)57(75)66-28-20-26-45(66)56(74)65-27-19-25-44(65)53(71)60-43(32-39-23-17-14-18-24-39)50(68)59-42(31-38-21-15-13-16-22-38)49(67)58-40(29-33(3)4)52(70)63-48(37(10)12-2)55(73)64-47/h13-18,21-24,33-37,40-48H,11-12,19-20,25-32H2,1-10H3,(H,58,67)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t36-,37-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyTTZALNKZCLGFGS-PUUGUDBISA-N
MW1040.36 g/mol
LogP3.70
Rot. Bonds13

About (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone

(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone (PubChem CID 10011321) has the molecular formula C57H85N9O9 and a molecular weight of 1040.36 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone.

Molecular Properties

Compound Name(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
PubChem CID10011321
Molecular FormulaC57H85N9O9
Molecular Weight1040.36 g/mol
Exact Mass1039.65
IUPAC Name(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C57H85N9O9/c1-11-36(9)47-54(72)61-41(30-34(5)6)51(69)62-46(35(7)8)57(75)66-28-20-26-45(66)56(74)65-27-19-25-44(65)53(71)60-43(32-39-23-17-14-18-24-39)50(68)59-42(31-38-21-15-13-16-22-38)49(67)58-40(29-33(3)4)52(70)63-48(37(10)12-2)55(73)64-47/h13-18,21-24,33-37,40-48H,11-12,19-20,25-32H2,1-10H3,(H,58,67)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t36-,37-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyTTZALNKZCLGFGS-PUUGUDBISA-N
XLogP3.70
TPSA244.32 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.36
LogP ≤ 53.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone?
The IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone (CID 10011321) is (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone.
What is the SMILES notation for (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone?
The canonical SMILES for (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O.
What is the InChIKey of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone?
The InChIKey is TTZALNKZCLGFGS-PUUGUDBISA-N. The full InChI is InChI=1S/C57H85N9O9/c1-11-36(9)47-54(72)61-41(30-34(5)6)51(69)62-46(35(7)8)57(75)66-28-20-26-45(66)56(74)65-27-19-25-44(65)53(71)60-43(32-39-23-17-14-18-24-39)50(68)59-42(31-38-21-15-13-16-22-38)49(67)58-40(29-33(3)4)52(70)63-48(37(10)12-2)55(73)64-47/h13-18,21-24,33-37,40-48H,11-12,19-20,25-32H2,1-10H3,(H,58,67)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t36-,37-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.
What are the key properties of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone?
(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone has a molecular weight of 1040.36 g/mol, XLogP of 3.70, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone is sourced from PubChem (CID 10011321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).