(1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene

C38H57N3 — CID 164628546

IUPAC(1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene
SMILESCC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn([C@@H](C)c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H57N3/c1-24(2)27-17-19-35(6)21-22-37(8)28(32(27)35)15-16-31-36(7)23-29-33(34(4,5)30(36)18-20-38(31,37)9)41(40-39-29)25(3)26-13-11-10-12-14-26/h10-14,24-25,27-28,30-32H,15-23H2,1-9H3/t25-,27-,28+,30-,31+,32+,35+,36-,37+,38+/m0/s1
InChIKeyATXBGUYOWRETAD-KCVHWGDWSA-N
MW555.90 g/mol
LogP9.66
Rot. Bonds3

About (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene

(1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene (PubChem CID 164628546) has the molecular formula C38H57N3 and a molecular weight of 555.90 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene
PubChem CID164628546
Molecular FormulaC38H57N3
Molecular Weight555.90 g/mol
Exact Mass555.46
IUPAC Name(1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene
SMILESCC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn([C@@H](C)c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H57N3/c1-24(2)27-17-19-35(6)21-22-37(8)28(32(27)35)15-16-31-36(7)23-29-33(34(4,5)30(36)18-20-38(31,37)9)41(40-39-29)25(3)26-13-11-10-12-14-26/h10-14,24-25,27-28,30-32H,15-23H2,1-9H3/t25-,27-,28+,30-,31+,32+,35+,36-,37+,38+/m0/s1
InChIKeyATXBGUYOWRETAD-KCVHWGDWSA-N
XLogP9.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.90
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene?
The IUPAC name of (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene (CID 164628546) is (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene.
What is the SMILES notation for (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene?
The canonical SMILES for (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene is CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn([C@@H](C)c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene?
The InChIKey is ATXBGUYOWRETAD-KCVHWGDWSA-N. The full InChI is InChI=1S/C38H57N3/c1-24(2)27-17-19-35(6)21-22-37(8)28(32(27)35)15-16-31-36(7)23-29-33(34(4,5)30(36)18-20-38(31,37)9)41(40-39-29)25(3)26-13-11-10-12-14-26/h10-14,24-25,27-28,30-32H,15-23H2,1-9H3/t25-,27-,28+,30-,31+,32+,35+,36-,37+,38+/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene?
(1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene has a molecular weight of 555.90 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17R,20S,21R,22R)-2,9,9,13,14,17-hexamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene is sourced from PubChem (CID 164628546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).