(1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one

C29H53IN2O6 — CID 71129044

About (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one

(1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (PubChem CID 71129044) has the molecular formula C29H53IN2O6 and a molecular weight of 652.66 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
• PubChem CID: 71129044
• Molecular Formula: C29H53IN2O6
• Molecular Weight: 652.66 g/mol
• Exact Mass: 652.29
• IUPAC Name: (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCNCC3)O[C@@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@@]1(O)I)[C@H](C(C)C)[C@H]2C
• InChI: InChI=1S/C29H53IN2O6/c1-10-22-29(30,35)25(33)21(7)32(9)16-18(4)15-27(8)23(17(2)3)19(5)24(20(6)26(34)36-22)37-28(38-27)11-13-31-14-12-28/h17-25,31,33,35H,10-16H2,1-9H3/t18-,19-,20-,21-,22-,23-,24+,25-,27+,29-/m1/s1
• InChIKey: RVIMKPQNFPOADO-FBGAZEAHSA-N
• XLogP: 3.95
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?

The IUPAC name of (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (CID 71129044) is (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one.

What is the SMILES notation for (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?

The canonical SMILES for (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCNCC3)O[C@@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@@]1(O)I)[C@H](C(C)C)[C@H]2C.

What is the InChIKey of (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?

The InChIKey is RVIMKPQNFPOADO-FBGAZEAHSA-N. The full InChI is InChI=1S/C29H53IN2O6/c1-10-22-29(30,35)25(33)21(7)32(9)16-18(4)15-27(8)23(17(2)3)19(5)24(20(6)26(34)36-22)37-28(38-27)11-13-31-14-12-28/h17-25,31,33,35H,10-16H2,1-9H3/t18-,19-,20-,21-,22-,23-,24+,25-,27+,29-/m1/s1.

What are the key properties of (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?

(1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one has a molecular weight of 652.66 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-6-iodo-2,8,9,11,13,17-hexamethyl-18-propan-2-ylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one is sourced from PubChem (CID 71129044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).