(10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione

C34H42N6O4 — CID 168983661

About (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione

(10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione (PubChem CID 168983661) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione.

Molecular Properties

• Compound Name: (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione
• PubChem CID: 168983661
• Molecular Formula: C34H42N6O4
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.33
• IUPAC Name: (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione
• SMILES: CCn1c2c3c4cc(ccc41)C1=CCCN(C1)CC(N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](O)c1ncccc1-2
• InChI: InChI=1S/C34H42N6O4/c1-4-39-26-12-11-20-16-23(26)27-28(31(41)29-22(30(27)39)9-5-13-36-29)34(2,3)19-44-33(43)25-10-7-15-40(37-25)32(42)24(35)18-38-14-6-8-21(20)17-38/h5,8-9,11-13,16,24-25,28,31,37,41H,4,6-7,10,14-15,17-19,35H2,1-3H3/t24?,25-,28?,31-/m0/s1
• InChIKey: UAYPDQGVXHRXRF-CPQBXFLXSA-N
• XLogP: 3.35
• TPSA: 125.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione?

The IUPAC name of (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione (CID 168983661) is (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione.

What is the SMILES notation for (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione?

The canonical SMILES for (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione is CCn1c2c3c4cc(ccc41)C1=CCCN(C1)CC(N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](O)c1ncccc1-2.

What is the InChIKey of (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione?

The InChIKey is UAYPDQGVXHRXRF-CPQBXFLXSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-4-39-26-12-11-20-16-23(26)27-28(31(41)29-22(30(27)39)9-5-13-36-29)34(2,3)19-44-33(43)25-10-7-15-40(37-25)32(42)24(35)18-38-14-6-8-21(20)17-38/h5,8-9,11-13,16,24-25,28,31,37,41H,4,6-7,10,14-15,17-19,35H2,1-3H3/t24?,25-,28?,31-/m0/s1.

What are the key properties of (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione?

(10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione has a molecular weight of 598.75 g/mol, XLogP of 3.35, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,16S)-22-amino-34-ethyl-10-hydroxy-12,12-dimethyl-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,27,29(33),30-octaene-15,21-dione is sourced from PubChem (CID 168983661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).