(4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione

C43H57N5O6 — CID 165407330

About (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione

(4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione (PubChem CID 165407330) has the molecular formula C43H57N5O6 and a molecular weight of 739.96 g/mol. Its IUPAC name is (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione.

Molecular Properties

• Compound Name: (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione
• PubChem CID: 165407330
• Molecular Formula: C43H57N5O6
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.43
• IUPAC Name: (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=C[C@@H](O)CN(C1)CC(CC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C43H57N5O6/c1-8-47-36-14-13-28-18-33(36)34(40(47)32-11-9-15-44-39(32)27(4)53-7)20-43(5,6)24-54-42(52)35-12-10-16-48(45-35)41(51)30(19-37(50)38-25(2)26(38)3)22-46-21-29(28)17-31(49)23-46/h9,11,13-15,17-18,25-27,30-31,35,38,45,49H,8,10,12,16,19-24H2,1-7H3/t25-,26+,27-,30?,31+,35-,38?/m0/s1
• InChIKey: UEUPMBJRPGYJDQ-XZYCJTTLSA-N
• XLogP: 5.59
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?

The IUPAC name of (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione (CID 165407330) is (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione.

What is the SMILES notation for (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?

The canonical SMILES for (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=C[C@@H](O)CN(C1)CC(CC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?

The InChIKey is UEUPMBJRPGYJDQ-XZYCJTTLSA-N. The full InChI is InChI=1S/C43H57N5O6/c1-8-47-36-14-13-28-18-33(36)34(40(47)32-11-9-15-44-39(32)27(4)53-7)20-43(5,6)24-54-42(52)35-12-10-16-48(45-35)41(51)30(19-37(50)38-25(2)26(38)3)22-46-21-29(28)17-31(49)23-46/h9,11,13-15,17-18,25-27,30-31,35,38,45,49H,8,10,12,16,19-24H2,1-7H3/t25-,26+,27-,30?,31+,35-,38?/m0/s1.

What are the key properties of (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?

(4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione has a molecular weight of 739.96 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,14S)-8-[2-[(2S,3R)-2,3-dimethylcyclopropyl]-2-oxoethyl]-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione is sourced from PubChem (CID 165407330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).