[(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate

C29H44N2O4 — CID 125113980

IUPAC[(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@H](C)CN2N=O)[C@@H]4C)C1
InChIInChI=1S/C29H44N2O4/c1-17-8-13-29(31(16-17)30-33)18(2)26-25(35-29)15-24-22-7-6-20-14-21(34-19(3)32)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24-,25-,26+,27-,28-,29+/m0/s1
InChIKeyVLWWKLYGUPZSCU-VOFXHMIJSA-N
MW484.68 g/mol
LogP6.25
Rot. Bonds2

About [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate

[(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate (PubChem CID 125113980) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate
PubChem CID125113980
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Name[(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@H](C)CN2N=O)[C@@H]4C)C1
InChIInChI=1S/C29H44N2O4/c1-17-8-13-29(31(16-17)30-33)18(2)26-25(35-29)15-24-22-7-6-20-14-21(34-19(3)32)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24-,25-,26+,27-,28-,29+/m0/s1
InChIKeyVLWWKLYGUPZSCU-VOFXHMIJSA-N
XLogP6.25
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate with MolForge

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Related Compounds

[(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate
CID 11720632
[(1S,2S,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
CID 163088482
1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone
CID 124746058
(5'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate
CID 163063500
[(9S,13R)-6-(4-acetamido-3-methylbutyl)-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 10128495
[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate
CID 10116263
[(1S,2S,4S,4'R,6R,8S,9R,10S,13S,14R,17S)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-6,2'-oxolane]-17-yl] acetate
CID 10790556
(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate
CID 3819721
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877480
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate
CID 164628128
[(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate
CID 99576078
[(3R,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572328

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate?
The IUPAC name of [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate (CID 125113980) is [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate?
The canonical SMILES for [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@H](C)CN2N=O)[C@@H]4C)C1.
What is the InChIKey of [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate?
The InChIKey is VLWWKLYGUPZSCU-VOFXHMIJSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-17-8-13-29(31(16-17)30-33)18(2)26-25(35-29)15-24-22-7-6-20-14-21(34-19(3)32)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24-,25-,26+,27-,28-,29+/m0/s1.
What are the key properties of [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate?
[(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate has a molecular weight of 484.68 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5'S,6R,7R,8S,9S,12R,13R,16R)-5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate is sourced from PubChem (CID 125113980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).