(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene

C37H52ClN3O — CID 162677275

IUPAC(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene
SMILESCC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)Cc7nnn(Cc8ccc(Cl)cc8)c7C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
InChIInChI=1S/C37H52ClN3O/c1-32(2)16-18-37-19-17-35(6)25(29(37)31(32)42-22-37)12-13-28-34(5)20-26-30(33(3,4)27(34)14-15-36(28,35)7)41(40-39-26)21-23-8-10-24(38)11-9-23/h8-11,25,27-29,31H,12-22H2,1-7H3/t25-,27+,28-,29+,31-,34+,35-,36-,37-/m1/s1
InChIKeyAVSCKEMEGOTBHU-BOMBTWIASA-N
MW590.30 g/mol
LogP8.88
Rot. Bonds2

About (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene

(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene (PubChem CID 162677275) has the molecular formula C37H52ClN3O and a molecular weight of 590.30 g/mol. Its IUPAC name is (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene.

Molecular Properties

Compound Name(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene
PubChem CID162677275
Molecular FormulaC37H52ClN3O
Molecular Weight590.30 g/mol
Exact Mass589.38
IUPAC Name(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene
SMILESCC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)Cc7nnn(Cc8ccc(Cl)cc8)c7C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
InChIInChI=1S/C37H52ClN3O/c1-32(2)16-18-37-19-17-35(6)25(29(37)31(32)42-22-37)12-13-28-34(5)20-26-30(33(3,4)27(34)14-15-36(28,35)7)41(40-39-26)21-23-8-10-24(38)11-9-23/h8-11,25,27-29,31H,12-22H2,1-7H3/t25-,27+,28-,29+,31-,34+,35-,36-,37-/m1/s1
InChIKeyAVSCKEMEGOTBHU-BOMBTWIASA-N
XLogP8.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.30
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene?
The IUPAC name of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene (CID 162677275) is (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene.
What is the SMILES notation for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene?
The canonical SMILES for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene is CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)Cc7nnn(Cc8ccc(Cl)cc8)c7C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3.
What is the InChIKey of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene?
The InChIKey is AVSCKEMEGOTBHU-BOMBTWIASA-N. The full InChI is InChI=1S/C37H52ClN3O/c1-32(2)16-18-37-19-17-35(6)25(29(37)31(32)42-22-37)12-13-28-34(5)20-26-30(33(3,4)27(34)14-15-36(28,35)7)41(40-39-26)21-23-8-10-24(38)11-9-23/h8-11,25,27-29,31H,12-22H2,1-7H3/t25-,27+,28-,29+,31-,34+,35-,36-,37-/m1/s1.
What are the key properties of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene?
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene has a molecular weight of 590.30 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene is sourced from PubChem (CID 162677275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).