(1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene

C42H33NO3 — CID 100897530

IUPAC(1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene
SMILESc1ccc(Cc2ccc3c(c2)[C@@H]2Oc4ccc(Cc5ccccc5)cc4[C@@H]4Oc5ccc(Cc6ccccc6)cc5[C@H](O3)N24)cc1
InChIInChI=1S/C42H33NO3/c1-4-10-28(11-5-1)22-31-16-19-37-34(25-31)40-43-41(44-37)36-27-33(24-30-14-8-3-9-15-30)18-21-39(36)46-42(43)35-26-32(17-20-38(35)45-40)23-29-12-6-2-7-13-29/h1-21,25-27,40-42H,22-24H2/t40-,41-,42-/m0/s1
InChIKeyWQAIEGUEVYTKDH-BJKOEGOMSA-N
MW599.73 g/mol
LogP9.33
Rot. Bonds6

About (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene

(1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene (PubChem CID 100897530) has the molecular formula C42H33NO3 and a molecular weight of 599.73 g/mol. Its IUPAC name is (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene.

Molecular Properties

Compound Name(1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene
PubChem CID100897530
Molecular FormulaC42H33NO3
Molecular Weight599.73 g/mol
Exact Mass599.25
IUPAC Name(1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene
SMILESc1ccc(Cc2ccc3c(c2)[C@@H]2Oc4ccc(Cc5ccccc5)cc4[C@@H]4Oc5ccc(Cc6ccccc6)cc5[C@H](O3)N24)cc1
InChIInChI=1S/C42H33NO3/c1-4-10-28(11-5-1)22-31-16-19-37-34(25-31)40-43-41(44-37)36-27-33(24-30-14-8-3-9-15-30)18-21-39(36)46-42(43)35-26-32(17-20-38(35)45-40)23-29-12-6-2-7-13-29/h1-21,25-27,40-42H,22-24H2/t40-,41-,42-/m0/s1
InChIKeyWQAIEGUEVYTKDH-BJKOEGOMSA-N
XLogP9.33
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene?
The IUPAC name of (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene (CID 100897530) is (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene.
What is the SMILES notation for (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene?
The canonical SMILES for (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene is c1ccc(Cc2ccc3c(c2)[C@@H]2Oc4ccc(Cc5ccccc5)cc4[C@@H]4Oc5ccc(Cc6ccccc6)cc5[C@H](O3)N24)cc1.
What is the InChIKey of (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene?
The InChIKey is WQAIEGUEVYTKDH-BJKOEGOMSA-N. The full InChI is InChI=1S/C42H33NO3/c1-4-10-28(11-5-1)22-31-16-19-37-34(25-31)40-43-41(44-37)36-27-33(24-30-14-8-3-9-15-30)18-21-39(36)46-42(43)35-26-32(17-20-38(35)45-40)23-29-12-6-2-7-13-29/h1-21,25-27,40-42H,22-24H2/t40-,41-,42-/m0/s1.
What are the key properties of (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene?
(1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene has a molecular weight of 599.73 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene is sourced from PubChem (CID 100897530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).