(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone

C38H48N8O8 — CID 21155793

IUPAC(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C38H48N8O8/c1-23-33(49)39-21-31(47)45-17-9-16-30(45)38(54)44-28(20-26-13-7-4-8-14-26)36(52)42-24(2)34(50)40-22-32(48)46-18-10-15-29(46)37(53)43-27(35(51)41-23)19-25-11-5-3-6-12-25/h3-8,11-14,23-24,27-30H,9-10,15-22H2,1-2H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,44,54)/t23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyLJAHBLCGXAKXOF-SSDNOSSOSA-N
MW744.85 g/mol
LogP-1.32
Rot. Bonds4

About (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone

(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone (PubChem CID 21155793) has the molecular formula C38H48N8O8 and a molecular weight of 744.85 g/mol. Its IUPAC name is (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone.

Molecular Properties

Compound Name(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
PubChem CID21155793
Molecular FormulaC38H48N8O8
Molecular Weight744.85 g/mol
Exact Mass744.36
IUPAC Name(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C38H48N8O8/c1-23-33(49)39-21-31(47)45-17-9-16-30(45)38(54)44-28(20-26-13-7-4-8-14-26)36(52)42-24(2)34(50)40-22-32(48)46-18-10-15-29(46)37(53)43-27(35(51)41-23)19-25-11-5-3-6-12-25/h3-8,11-14,23-24,27-30H,9-10,15-22H2,1-2H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,44,54)/t23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyLJAHBLCGXAKXOF-SSDNOSSOSA-N
XLogP-1.32
TPSA215.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 5-1.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone?
The IUPAC name of (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone (CID 21155793) is (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone.
What is the SMILES notation for (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone?
The canonical SMILES for (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone is C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O.
What is the InChIKey of (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone?
The InChIKey is LJAHBLCGXAKXOF-SSDNOSSOSA-N. The full InChI is InChI=1S/C38H48N8O8/c1-23-33(49)39-21-31(47)45-17-9-16-30(45)38(54)44-28(20-26-13-7-4-8-14-26)36(52)42-24(2)34(50)40-22-32(48)46-18-10-15-29(46)37(53)43-27(35(51)41-23)19-25-11-5-3-6-12-25/h3-8,11-14,23-24,27-30H,9-10,15-22H2,1-2H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,44,54)/t23-,24-,27-,28-,29-,30-/m0/s1.
What are the key properties of (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone?
(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone has a molecular weight of 744.85 g/mol, XLogP of -1.32, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone is sourced from PubChem (CID 21155793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).