[(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate

C31H46O6 — CID 124914568

IUPAC[(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate
SMILESCC(=O)OC[C@@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O1
InChIInChI=1S/C31H46O6/c1-17(16-35-19(3)32)7-10-26-18(2)29-27(37-26)14-25-23-9-8-21-13-22(36-20(4)33)11-12-30(21,5)24(23)15-28(34)31(25,29)6/h17,21-25,27,29H,7-16H2,1-6H3/t17-,21-,22-,23-,24+,25+,27+,29+,30-,31+/m0/s1
InChIKeyDALDARSBWLFEJZ-UFIBEIBASA-N
MW514.70 g/mol
LogP6.02
Rot. Bonds6

About [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate

[(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate (PubChem CID 124914568) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate.

Molecular Properties

Compound Name[(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate
PubChem CID124914568
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Name[(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate
SMILESCC(=O)OC[C@@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O1
InChIInChI=1S/C31H46O6/c1-17(16-35-19(3)32)7-10-26-18(2)29-27(37-26)14-25-23-9-8-21-13-22(36-20(4)33)11-12-30(21,5)24(23)15-28(34)31(25,29)6/h17,21-25,27,29H,7-16H2,1-6H3/t17-,21-,22-,23-,24+,25+,27+,29+,30-,31+/m0/s1
InChIKeyDALDARSBWLFEJZ-UFIBEIBASA-N
XLogP6.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate with MolForge

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Related Compounds

[(2R)-4-[(1R,2S,4R,8R,9S,12R,13S,16R,18R)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate
CID 11908499
[(2R)-4-[(1R,2R,4S,8S,9S,12S,13S,16R,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate
CID 124898446
16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
CID 23641076
(1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
CID 11875933
[(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate
CID 99568638
16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-6-en-10-one
CID 74029714
[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
CID 57373785
[(3S,5R,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-16-(2,4-dioxopentan-3-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99568254
methyl (2R)-2-[(3R,5R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 125029545
methyl (2R)-2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 99601219
methyl (2S)-2-[(3R,5R,10S,13S)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 134383223
[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
CID 22212977

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate?
The IUPAC name of [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate (CID 124914568) is [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate.
What is the SMILES notation for [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate?
The canonical SMILES for [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate is CC(=O)OC[C@@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O1.
What is the InChIKey of [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate?
The InChIKey is DALDARSBWLFEJZ-UFIBEIBASA-N. The full InChI is InChI=1S/C31H46O6/c1-17(16-35-19(3)32)7-10-26-18(2)29-27(37-26)14-25-23-9-8-21-13-22(36-20(4)33)11-12-30(21,5)24(23)15-28(34)31(25,29)6/h17,21-25,27,29H,7-16H2,1-6H3/t17-,21-,22-,23-,24+,25+,27+,29+,30-,31+/m0/s1.
What are the key properties of [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate?
[(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate has a molecular weight of 514.70 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate is sourced from PubChem (CID 124914568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).