(20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate

C31H49NO5 — CID 575026

IUPAC(20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C1CC1OC3(CCC(C)CN3)C(C)C12
InChIInChI=1S/C31H49NO5/c1-17-7-12-31(32-16-17)18(2)28-26(37-31)15-24-27-23(9-11-30(24,28)6)29(5)10-8-22(35-19(3)33)13-21(29)14-25(27)36-20(4)34/h17-18,21-28,32H,7-16H2,1-6H3
InChIKeyZBUHDQPRKIAGFP-UHFFFAOYSA-N
MW515.74 g/mol
LogP5.48
Rot. Bonds2

About (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate

(20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate (PubChem CID 575026) has the molecular formula C31H49NO5 and a molecular weight of 515.74 g/mol. Its IUPAC name is (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate.

Molecular Properties

Compound Name(20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate
PubChem CID575026
Molecular FormulaC31H49NO5
Molecular Weight515.74 g/mol
Exact Mass515.36
IUPAC Name(20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C1CC1OC3(CCC(C)CN3)C(C)C12
InChIInChI=1S/C31H49NO5/c1-17-7-12-31(32-16-17)18(2)28-26(37-31)15-24-27-23(9-11-30(24,28)6)29(5)10-8-22(35-19(3)33)13-21(29)14-25(27)36-20(4)34/h17-18,21-28,32H,7-16H2,1-6H3
InChIKeyZBUHDQPRKIAGFP-UHFFFAOYSA-N
XLogP5.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 59766543
(4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl) acetate
CID 72637171
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176806727
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176807201
[(3R,5R,7R,10S,13S)-17-acetyl-7-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90121417
(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 6713949
(1S,2R,4R,5'R,6R,7R,8S,9R,12R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 154828115
(1R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 5321368
(1R,2R,4R,5'R,6R,7S,8S,9S,12R,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 125036664
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482
[(1R,2S,4S,5'R,6R,7R,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99568040
[(4S,6R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 160922806

Frequently Asked Questions

What is the IUPAC name of (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate?
The IUPAC name of (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate (CID 575026) is (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate.
What is the SMILES notation for (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate?
The canonical SMILES for (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate is CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C1CC1OC3(CCC(C)CN3)C(C)C12.
What is the InChIKey of (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate?
The InChIKey is ZBUHDQPRKIAGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO5/c1-17-7-12-31(32-16-17)18(2)28-26(37-31)15-24-27-23(9-11-30(24,28)6)29(5)10-8-22(35-19(3)33)13-21(29)14-25(27)36-20(4)34/h17-18,21-28,32H,7-16H2,1-6H3.
What are the key properties of (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate?
(20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate has a molecular weight of 515.74 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (20-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl) acetate is sourced from PubChem (CID 575026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).