(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane

C50H69IN6O5 — CID 157439589

About (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane

(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane (PubChem CID 157439589) has the molecular formula C50H69IN6O5 and a molecular weight of 961.04 g/mol. Its IUPAC name is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane.

Molecular Properties

• Compound Name: (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane
• PubChem CID: 157439589
• Molecular Formula: C50H69IN6O5
• Molecular Weight: 961.04 g/mol
• Exact Mass: 960.44
• IUPAC Name: (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane
• SMILES: CCI.CCN1C[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(C)cc5[C@@]3(CCN4CC3CC3)C2)NC1=O.Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O
• InChI: InChI=1S/C25H35N3O2.C23H29N3O3.C2H5I/c1-3-27-16-23(26-22(27)29)8-9-25(30)21-13-19-7-4-17(2)12-20(19)24(25,15-23)10-11-28(21)14-18-5-6-18;1-14-2-5-16-11-18-23(29)7-6-22(19(27)24-20(28)25-22)13-21(23,17(16)10-14)8-9-26(18)12-15-3-4-15;1-2-3/h4,7,12,18,21,30H,3,5-6,8-11,13-16H2,1-2H3,(H,26,29);2,5,10,15,18,29H,3-4,6-9,11-13H2,1H3,(H2,24,25,27,28);2H2,1H3/t21-,23+,24-,25-;18-,21-,22+,23-;/m11./s1
• InChIKey: BRMWLFONQNXDIT-SODYDWJMSA-N
• XLogP: 6.18
• TPSA: 137.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.04
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane?

The IUPAC name of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane (CID 157439589) is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane.

What is the SMILES notation for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane?

The canonical SMILES for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane is CCI.CCN1C[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(C)cc5[C@@]3(CCN4CC3CC3)C2)NC1=O.Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O.

What is the InChIKey of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane?

The InChIKey is BRMWLFONQNXDIT-SODYDWJMSA-N. The full InChI is InChI=1S/C25H35N3O2.C23H29N3O3.C2H5I/c1-3-27-16-23(26-22(27)29)8-9-25(30)21-13-19-7-4-17(2)12-20(19)24(25,15-23)10-11-28(21)14-18-5-6-18;1-14-2-5-16-11-18-23(29)7-6-22(19(27)24-20(28)25-22)13-21(23,17(16)10-14)8-9-26(18)12-15-3-4-15;1-2-3/h4,7,12,18,21,30H,3,5-6,8-11,13-16H2,1-2H3,(H,26,29);2,5,10,15,18,29H,3-4,6-9,11-13H2,1H3,(H2,24,25,27,28);2H2,1H3/t21-,23+,24-,25-;18-,21-,22+,23-;/m11./s1.

What are the key properties of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane?

(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane has a molecular weight of 961.04 g/mol, XLogP of 6.18, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane is sourced from PubChem (CID 157439589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).