ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate

C31H41IN2O6 — CID 58128290

About ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate

ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate (PubChem CID 58128290) has the molecular formula C31H41IN2O6 and a molecular weight of 664.58 g/mol. Its IUPAC name is ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
• PubChem CID: 58128290
• Molecular Formula: C31H41IN2O6
• Molecular Weight: 664.58 g/mol
• Exact Mass: 664.20
• IUPAC Name: ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
• SMILES: CCOC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCc1ccc3c(I)cnc(c3c1)O2
• InChI: InChI=1S/C31H41IN2O6/c1-7-38-29(37)25-14-20-17-34(25)28(36)23(30(2,3)4)15-26(35)39-18-31(5,6)12-8-9-19-10-11-21-22(13-19)27(40-20)33-16-24(21)32/h10-11,13,16,20,23,25H,7-9,12,14-15,17-18H2,1-6H3/t20-,23+,25-/m0/s1
• InChIKey: IDCQBNVKSTYGHZ-ZWSUVBHBSA-N
• XLogP: 5.71
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?

The IUPAC name of ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate (CID 58128290) is ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate.

What is the SMILES notation for ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?

The canonical SMILES for ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate is CCOC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCc1ccc3c(I)cnc(c3c1)O2.

What is the InChIKey of ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?

The InChIKey is IDCQBNVKSTYGHZ-ZWSUVBHBSA-N. The full InChI is InChI=1S/C31H41IN2O6/c1-7-38-29(37)25-14-20-17-34(25)28(36)23(30(2,3)4)15-26(35)39-18-31(5,6)12-8-9-19-10-11-21-22(13-19)27(40-20)33-16-24(21)32/h10-11,13,16,20,23,25H,7-9,12,14-15,17-18H2,1-6H3/t20-,23+,25-/m0/s1.

What are the key properties of ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?

ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate has a molecular weight of 664.58 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,5S,8S)-8-tert-butyl-21-iodo-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate is sourced from PubChem (CID 58128290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).