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

C28H43NO4 — CID 129120057

IUPAC[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate
SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CN)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CCCCO2
InChIInChI=1S/C28H43NO4/c1-17-25-23(33-28(17)10-4-5-13-31-28)15-22-20-7-6-18-14-19(32-24(30)16-29)8-11-26(18,2)21(20)9-12-27(22,25)3/h6,17,19-23,25H,4-5,7-16,29H2,1-3H3/t17-,19-,20+,21-,22-,23-,25-,26-,27-,28+/m0/s1
InChIKeyLJBLLFUZYQZXLD-ZJJRXKIISA-N
MW457.66 g/mol
LogP4.98
Rot. Bonds2

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

[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate (PubChem CID 129120057) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate
PubChem CID129120057
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Name[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate
SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CN)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CCCCO2
InChIInChI=1S/C28H43NO4/c1-17-25-23(33-28(17)10-4-5-13-31-28)15-22-20-7-6-18-14-19(32-24(30)16-29)8-11-26(18,2)21(20)9-12-27(22,25)3/h6,17,19-23,25H,4-5,7-16,29H2,1-3H3/t17-,19-,20+,21-,22-,23-,25-,26-,27-,28+/m0/s1
InChIKeyLJBLLFUZYQZXLD-ZJJRXKIISA-N
XLogP4.98
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(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,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
(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
[(1R,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] hexanoate
CID 73345877
tricyclohexyl-[5-oxo-5-[(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]oxypentyl]phosphanium bromide
CID 164946769
[(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] 5-morpholin-4-yl-5-oxopentanoate
CID 164618398
[(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
(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
[(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-(4-benzylpiperazin-1-yl)acetate
CID 46926810
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane
CID 156599530
[(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,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] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate
CID 71605058

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate?
The IUPAC name of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate (CID 129120057) is [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate.
What is the SMILES notation for [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate?
The canonical SMILES for [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate is C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CN)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CCCCO2.
What is the InChIKey of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate?
The InChIKey is LJBLLFUZYQZXLD-ZJJRXKIISA-N. The full InChI is InChI=1S/C28H43NO4/c1-17-25-23(33-28(17)10-4-5-13-31-28)15-22-20-7-6-18-14-19(32-24(30)16-29)8-11-26(18,2)21(20)9-12-27(22,25)3/h6,17,19-23,25H,4-5,7-16,29H2,1-3H3/t17-,19-,20+,21-,22-,23-,25-,26-,27-,28+/m0/s1.
What are the key properties of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate?
[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate has a molecular weight of 457.66 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-aminoacetate is sourced from PubChem (CID 129120057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).