(22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid

C30H37ClN2O4 — CID 139477377

About (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid

(22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid (PubChem CID 139477377) has the molecular formula C30H37ClN2O4 and a molecular weight of 525.09 g/mol. Its IUPAC name is (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid.

Molecular Properties

• Compound Name: (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid
• PubChem CID: 139477377
• Molecular Formula: C30H37ClN2O4
• Molecular Weight: 525.09 g/mol
• Exact Mass: 524.24
• IUPAC Name: (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid
• SMILES: C[C@@H]1C(=O)N(C)C/C=C\CCCCN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@@H]1C(=O)O
• InChI: InChI=1S/C30H37ClN2O4/c1-21-28(30(35)36)23-12-14-27-26(19-23)33(16-8-5-3-4-7-15-32(2)29(21)34)17-9-6-10-22-18-25(31)13-11-24(22)20-37-27/h4,7,11-14,18-19,21,28H,3,5-6,8-10,15-17,20H2,1-2H3,(H,35,36)/b7-4-/t21-,28+/m0/s1
• InChIKey: NHXULBBXNVQAGC-NORKSQGESA-N
• XLogP: 6.06
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.09
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid?

The IUPAC name of (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid (CID 139477377) is (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid.

What is the SMILES notation for (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid?

The canonical SMILES for (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid is C[C@@H]1C(=O)N(C)C/C=C\CCCCN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@@H]1C(=O)O.

What is the InChIKey of (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid?

The InChIKey is NHXULBBXNVQAGC-NORKSQGESA-N. The full InChI is InChI=1S/C30H37ClN2O4/c1-21-28(30(35)36)23-12-14-27-26(19-23)33(16-8-5-3-4-7-15-32(2)29(21)34)17-9-6-10-22-18-25(31)13-11-24(22)20-37-27/h4,7,11-14,18-19,21,28H,3,5-6,8-10,15-17,20H2,1-2H3,(H,35,36)/b7-4-/t21-,28+/m0/s1.

What are the key properties of (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid?

(22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid has a molecular weight of 525.09 g/mol, XLogP of 6.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid is sourced from PubChem (CID 139477377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).