[(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate

C38H52O5 — CID 132594790

IUPAC[(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate
SMILESCC(=O)OC[C@H](C)CC1=Cc2ccccc2[C@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C38H52O5/c1-22(21-41-24(3)39)17-28-18-26-9-7-8-10-31(26)38(28)23(2)35-34(43-38)20-33-30-12-11-27-19-29(42-25(4)40)13-15-36(27,5)32(30)14-16-37(33,35)6/h7-10,18,22-23,27,29-30,32-35H,11-17,19-21H2,1-6H3/t22-,23+,27+,29+,30-,32+,33+,34+,35+,36+,37+,38-/m1/s1
InChIKeyZERGBPSGJASGKJ-DUYGSBPTSA-N
MW588.83 g/mol
LogP8.10
Rot. Bonds5

About [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate

[(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate (PubChem CID 132594790) has the molecular formula C38H52O5 and a molecular weight of 588.83 g/mol. Its IUPAC name is [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate
PubChem CID132594790
Molecular FormulaC38H52O5
Molecular Weight588.83 g/mol
Exact Mass588.38
IUPAC Name[(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate
SMILESCC(=O)OC[C@H](C)CC1=Cc2ccccc2[C@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C38H52O5/c1-22(21-41-24(3)39)17-28-18-26-9-7-8-10-31(26)38(28)23(2)35-34(43-38)20-33-30-12-11-27-19-29(42-25(4)40)13-15-36(27,5)32(30)14-16-37(33,35)6/h7-10,18,22-23,27,29-30,32-35H,11-17,19-21H2,1-6H3/t22-,23+,27+,29+,30-,32+,33+,34+,35+,36+,37+,38-/m1/s1
InChIKeyZERGBPSGJASGKJ-DUYGSBPTSA-N
XLogP8.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate with MolForge

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Related Compounds

(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
[(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
[(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate
CID 102113698
[(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 102405905
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
CID 22216776
[(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate
CID 45115192
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate
CID 99568611
[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate
CID 101432192

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate?
The IUPAC name of [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate (CID 132594790) is [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate is CC(=O)OC[C@H](C)CC1=Cc2ccccc2[C@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate?
The InChIKey is ZERGBPSGJASGKJ-DUYGSBPTSA-N. The full InChI is InChI=1S/C38H52O5/c1-22(21-41-24(3)39)17-28-18-26-9-7-8-10-31(26)38(28)23(2)35-34(43-38)20-33-30-12-11-27-19-29(42-25(4)40)13-15-36(27,5)32(30)14-16-37(33,35)6/h7-10,18,22-23,27,29-30,32-35H,11-17,19-21H2,1-6H3/t22-,23+,27+,29+,30-,32+,33+,34+,35+,36+,37+,38-/m1/s1.
What are the key properties of [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate?
[(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate has a molecular weight of 588.83 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 132594790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).