(1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione

C40H57N3O5Si — CID 10417208

IUPAC(1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione
SMILESC[C@H](OC1CCCCO1)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C40H57N3O5Si/c1-27(47-33-16-12-13-25-46-33)30-17-18-31-37(30,5)21-20-32-38(6)22-19-29(48-49(7,8)36(2,3)4)26-39(38)23-24-40(31,32)43-35(45)41(34(44)42(39)43)28-14-10-9-11-15-28/h9-11,14-15,19,22-24,27,29-33H,12-13,16-18,20-21,25-26H2,1-8H3/t27-,29-,30+,31+,32+,33?,37+,38+,39+,40-/m0/s1
InChIKeyVDAGPAWIGIMNCU-RTXKOTHJSA-N
MW688.00 g/mol
LogP7.51
Rot. Bonds6

About (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione

(1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione (PubChem CID 10417208) has the molecular formula C40H57N3O5Si and a molecular weight of 688.00 g/mol. Its IUPAC name is (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione.

Molecular Properties

Compound Name(1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione
PubChem CID10417208
Molecular FormulaC40H57N3O5Si
Molecular Weight688.00 g/mol
Exact Mass687.41
IUPAC Name(1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione
SMILESC[C@H](OC1CCCCO1)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C40H57N3O5Si/c1-27(47-33-16-12-13-25-46-33)30-17-18-31-37(30,5)21-20-32-38(6)22-19-29(48-49(7,8)36(2,3)4)26-39(38)23-24-40(31,32)43-35(45)41(34(44)42(39)43)28-14-10-9-11-15-28/h9-11,14-15,19,22-24,27,29-33H,12-13,16-18,20-21,25-26H2,1-8H3/t27-,29-,30+,31+,32+,33?,37+,38+,39+,40-/m0/s1
InChIKeyVDAGPAWIGIMNCU-RTXKOTHJSA-N
XLogP7.51
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.00
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione?
The IUPAC name of (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione (CID 10417208) is (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione.
What is the SMILES notation for (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione?
The canonical SMILES for (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione is C[C@H](OC1CCCCO1)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13.
What is the InChIKey of (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione?
The InChIKey is VDAGPAWIGIMNCU-RTXKOTHJSA-N. The full InChI is InChI=1S/C40H57N3O5Si/c1-27(47-33-16-12-13-25-46-33)30-17-18-31-37(30,5)21-20-32-38(6)22-19-29(48-49(7,8)36(2,3)4)26-39(38)23-24-40(31,32)43-35(45)41(34(44)42(39)43)28-14-10-9-11-15-28/h9-11,14-15,19,22-24,27,29-33H,12-13,16-18,20-21,25-26H2,1-8H3/t27-,29-,30+,31+,32+,33?,37+,38+,39+,40-/m0/s1.
What are the key properties of (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione?
(1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione has a molecular weight of 688.00 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,9R,10R,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-5-[(1S)-1-(oxan-2-yloxy)ethyl]-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-diene-17,19-dione is sourced from PubChem (CID 10417208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).