(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]

C29H45N3O3 — CID 25227680

About (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]

(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] (PubChem CID 25227680) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane].

Molecular Properties

• Compound Name: (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
• PubChem CID: 25227680
• Molecular Formula: C29H45N3O3
• Molecular Weight: 483.70 g/mol
• Exact Mass: 483.35
• IUPAC Name: (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
• SMILES: CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OCCN=[N+]=[N-])CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C29H45N3O3/c1-18-7-12-29(34-17-18)19(2)26-25(35-29)16-24-22-6-5-20-15-21(33-14-13-31-32-30)8-10-27(20,3)23(22)9-11-28(24,26)4/h5,18-19,21-26H,6-17H2,1-4H3/t18?,19-,21-,22+,23-,24-,25-,26-,27-,28-,29+/m0/s1
• InChIKey: ZWGNMQYNGXBOSC-XYHBTRBKSA-N
• XLogP: 7.05
• TPSA: 76.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.70
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] (CID 25227680) is (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane].

What is the SMILES notation for (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The canonical SMILES for (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] is CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OCCN=[N+]=[N-])CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The InChIKey is ZWGNMQYNGXBOSC-XYHBTRBKSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-18-7-12-29(34-17-18)19(2)26-25(35-29)16-24-22-6-5-20-15-21(33-14-13-31-32-30)8-10-27(20,3)23(22)9-11-28(24,26)4/h5,18-19,21-26H,6-17H2,1-4H3/t18?,19-,21-,22+,23-,24-,25-,26-,27-,28-,29+/m0/s1.

What are the key properties of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] has a molecular weight of 483.70 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-(2-azidoethoxy)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] is sourced from PubChem (CID 25227680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).