[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate

C29H45N3O3 — CID 70676010

About [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate

[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate (PubChem CID 70676010) 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)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
• PubChem CID: 70676010
• 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)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@H](CC[C@@H](C)CN=[N+]=[N-])[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C29H45N3O3/c1-17(16-31-32-30)6-9-25-18(2)27-26(35-25)15-24-22-8-7-20-14-21(34-19(3)33)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17-18,21-27H,6,8-16H2,1-5H3/t17-,18-,21+,22-,23+,24+,25-,26+,27+,28+,29+/m1/s1
• InChIKey: JVPDPRVWEZKGEV-RTLWQQEFSA-N
• XLogP: 7.24
• TPSA: 84.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.70
LogP ≤ 5	7.24
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate?

The IUPAC name of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate (CID 70676010) is [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate.

What is the SMILES notation for [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate?

The canonical SMILES for [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@H](CC[C@@H](C)CN=[N+]=[N-])[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate?

The InChIKey is JVPDPRVWEZKGEV-RTLWQQEFSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-17(16-31-32-30)6-9-25-18(2)27-26(35-25)15-24-22-8-7-20-14-21(34-19(3)33)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17-18,21-27H,6,8-16H2,1-5H3/t17-,18-,21+,22-,23+,24+,25-,26+,27+,28+,29+/m1/s1.

What are the key properties of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate?

[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate has a molecular weight of 483.70 g/mol, XLogP of 7.24, 6 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)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate is sourced from PubChem (CID 70676010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).