(7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione

C33H40N6O5 — CID 170082747

About (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione

(7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione (PubChem CID 170082747) has the molecular formula C33H40N6O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione.

Molecular Properties

• Compound Name: (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione
• PubChem CID: 170082747
• Molecular Formula: C33H40N6O5
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.31
• IUPAC Name: (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C)-c1nc(co1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C33H40N6O5/c1-19(42-5)28-22(8-6-12-35-28)29-24-16-33(2,3)18-44-32(41)26-9-7-13-39(37-26)31(40)25(34)15-21-17-43-30(36-21)20-10-11-27(38(29)4)23(24)14-20/h6,8,10-12,14,17,19,25-26,37H,7,9,13,15-16,18,34H2,1-5H3/t19-,25-,26-/m0/s1
• InChIKey: SPSNVYDKNSHTGJ-CNVLFFCLSA-N
• XLogP: 4.09
• TPSA: 137.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione?

The IUPAC name of (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione (CID 170082747) is (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione.

What is the SMILES notation for (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione?

The canonical SMILES for (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C)-c1nc(co1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione?

The InChIKey is SPSNVYDKNSHTGJ-CNVLFFCLSA-N. The full InChI is InChI=1S/C33H40N6O5/c1-19(42-5)28-22(8-6-12-35-28)29-24-16-33(2,3)18-44-32(41)26-9-7-13-39(37-26)31(40)25(34)15-21-17-43-30(36-21)20-10-11-27(38(29)4)23(24)14-20/h6,8,10-12,14,17,19,25-26,37H,7,9,13,15-16,18,34H2,1-5H3/t19-,25-,26-/m0/s1.

What are the key properties of (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione?

(7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione has a molecular weight of 600.72 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,13S)-7-amino-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione is sourced from PubChem (CID 170082747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).