[(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

C31H49NO5 — CID 10128495

IUPAC[(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
SMILESCC(=O)NCC(C)CCC1(O)OC2CC3C4CC=C5CC(OC(C)=O)CC[C@]5(C)C4CC[C@]3(C)C2C1C
InChIInChI=1S/C31H49NO5/c1-18(17-32-20(3)33)9-14-31(35)19(2)28-27(37-31)16-26-24-8-7-22-15-23(36-21(4)34)10-12-29(22,5)25(24)11-13-30(26,28)6/h7,18-19,23-28,35H,8-17H2,1-6H3,(H,32,33)/t18?,19?,23?,24?,25?,26?,27?,28?,29-,30-,31?/m0/s1
InChIKeyVNMXCTJDIFCQPS-WZRMKTSFSA-N
MW515.74 g/mol
LogP5.38
Rot. Bonds6

About [(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

[(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 (PubChem CID 10128495) has the molecular formula C31H49NO5 and a molecular weight of 515.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10128495
Molecular FormulaC31H49NO5
Molecular Weight515.74 g/mol
Exact Mass515.36
IUPAC Name[(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
SMILESCC(=O)NCC(C)CCC1(O)OC2CC3C4CC=C5CC(OC(C)=O)CC[C@]5(C)C4CC[C@]3(C)C2C1C
InChIInChI=1S/C31H49NO5/c1-18(17-32-20(3)33)9-14-31(35)19(2)28-27(37-31)16-26-24-8-7-22-15-23(36-21(4)34)10-12-29(22,5)25(24)11-13-30(26,28)6/h7,18-19,23-28,35H,8-17H2,1-6H3,(H,32,33)/t18?,19?,23?,24?,25?,26?,27?,28?,29-,30-,31?/m0/s1
InChIKeyVNMXCTJDIFCQPS-WZRMKTSFSA-N
XLogP5.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,2S,4R,8S,9S,12S,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 99643440
[(1R,2R,4S,8R,9S,12R,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 124821252
[(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 51690027
(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,16-diol
CID 165155338
(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
[(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
[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-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 125113764
[(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
2-(hydroxymethyl)-6-[4-[6-hydroxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 73199171
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 132523236
[4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate
CID 162976245
[(1S,2S,4S,8S,9S,12S,13R)-6-[4-(dimethylcarbamoylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 22214065

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)NCC(C)CCC1(O)OC2CC3C4CC=C5CC(OC(C)=O)CC[C@]5(C)C4CC[C@]3(C)C2C1C.
What is the InChIKey of [(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?
The InChIKey is VNMXCTJDIFCQPS-WZRMKTSFSA-N. The full InChI is InChI=1S/C31H49NO5/c1-18(17-32-20(3)33)9-14-31(35)19(2)28-27(37-31)16-26-24-8-7-22-15-23(36-21(4)34)10-12-29(22,5)25(24)11-13-30(26,28)6/h7,18-19,23-28,35H,8-17H2,1-6H3,(H,32,33)/t18?,19?,23?,24?,25?,26?,27?,28?,29-,30-,31?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 515.74 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10128495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).