(21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid

C28H33ClN2O5 — CID 139477525

About (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid

(21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid (PubChem CID 139477525) has the molecular formula C28H33ClN2O5 and a molecular weight of 513.03 g/mol. Its IUPAC name is (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid.

Molecular Properties

• Compound Name: (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid
• PubChem CID: 139477525
• Molecular Formula: C28H33ClN2O5
• Molecular Weight: 513.03 g/mol
• Exact Mass: 512.21
• IUPAC Name: (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid
• SMILES: CN1C/C=C\CCCN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@](O)(C(=O)O)CC1=O
• InChI: InChI=1S/C28H33ClN2O5/c1-30-13-5-2-3-6-14-31-15-7-4-8-20-16-23(29)11-9-21(20)19-36-25-12-10-22(17-24(25)31)28(35,27(33)34)18-26(30)32/h2,5,9-12,16-17,35H,3-4,6-8,13-15,18-19H2,1H3,(H,33,34)/b5-2-/t28-/m0/s1
• InChIKey: UXJDSMJMXGNQBS-NJTVFMNFSA-N
• XLogP: 4.53
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.03
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid?

The IUPAC name of (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid (CID 139477525) is (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid.

What is the SMILES notation for (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid?

The canonical SMILES for (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid is CN1C/C=C\CCCN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@](O)(C(=O)O)CC1=O.

What is the InChIKey of (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid?

The InChIKey is UXJDSMJMXGNQBS-NJTVFMNFSA-N. The full InChI is InChI=1S/C28H33ClN2O5/c1-30-13-5-2-3-6-14-31-15-7-4-8-20-16-23(29)11-9-21(20)19-36-25-12-10-22(17-24(25)31)28(35,27(33)34)18-26(30)32/h2,5,9-12,16-17,35H,3-4,6-8,13-15,18-19H2,1H3,(H,33,34)/b5-2-/t28-/m0/s1.

What are the key properties of (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid?

(21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid has a molecular weight of 513.03 g/mol, XLogP of 4.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid is sourced from PubChem (CID 139477525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).