[(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

C29H45NO5 — CID 102405905

About [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

[(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (PubChem CID 102405905) has the molecular formula C29H45NO5 and a molecular weight of 487.68 g/mol. Its IUPAC name is [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
• PubChem CID: 102405905
• Molecular Formula: C29H45NO5
• Molecular Weight: 487.68 g/mol
• Exact Mass: 487.33
• IUPAC Name: [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@@]2(OC[C@@H](C)C/C2=N/O)[C@H]4C)C1
• InChI: InChI=1S/C29H45NO5/c1-16-12-25(30-32)29(33-15-16)17(2)26-24(35-29)14-23-21-7-6-19-13-20(34-18(3)31)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-24,26,32H,6-15H2,1-5H3/b30-25-/t16-,17-,19+,20+,21+,22-,23-,24-,26-,27-,28-,29-/m0/s1
• InChIKey: XUOYFNMIIAPEJD-ZGXANNDGSA-N
• XLogP: 5.80
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

The IUPAC name of [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (CID 102405905) is [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.

What is the SMILES notation for [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

The canonical SMILES for [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@@]2(OC[C@@H](C)C/C2=N/O)[C@H]4C)C1.

What is the InChIKey of [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

The InChIKey is XUOYFNMIIAPEJD-ZGXANNDGSA-N. The full InChI is InChI=1S/C29H45NO5/c1-16-12-25(30-32)29(33-15-16)17(2)26-24(35-29)14-23-21-7-6-19-13-20(34-18(3)31)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-24,26,32H,6-15H2,1-5H3/b30-25-/t16-,17-,19+,20+,21+,22-,23-,24-,26-,27-,28-,29-/m0/s1.

What are the key properties of [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

[(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate has a molecular weight of 487.68 g/mol, XLogP of 5.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 102405905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).