[(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C34H52O8 — CID 23265694

IUPAC[(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@H]1CC2[C@]3(C)C[C@H](O)[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@@]3(C)C[C@@H](OC(C)=O)[C@]23C[C@@]32CCC(=O)C(C)(C)C12
InChIInChI=1S/C34H52O8/c1-18(35)40-21-14-22-30(7)15-20(37)26(32(9)12-11-24(42-32)29(5,6)39)31(30,8)16-25(41-19(2)36)34(22)17-33(34)13-10-23(38)28(3,4)27(21)33/h20-22,24-27,37,39H,10-17H2,1-9H3/t20-,21-,22?,24+,25+,26-,27?,30-,31+,32-,33+,34-/m0/s1
InChIKeyZOYVRMKYKVVXSB-OICLDJBXSA-N
MW588.78 g/mol
LogP4.76
Rot. Bonds4

About [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 23265694) has the molecular formula C34H52O8 and a molecular weight of 588.78 g/mol. Its IUPAC name is [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name[(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID23265694
Molecular FormulaC34H52O8
Molecular Weight588.78 g/mol
Exact Mass588.37
IUPAC Name[(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@H]1CC2[C@]3(C)C[C@H](O)[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@@]3(C)C[C@@H](OC(C)=O)[C@]23C[C@@]32CCC(=O)C(C)(C)C12
InChIInChI=1S/C34H52O8/c1-18(35)40-21-14-22-30(7)15-20(37)26(32(9)12-11-24(42-32)29(5,6)39)31(30,8)16-25(41-19(2)36)34(22)17-33(34)13-10-23(38)28(3,4)27(21)33/h20-22,24-27,37,39H,10-17H2,1-9H3/t20-,21-,22?,24+,25+,26-,27?,30-,31+,32-,33+,34-/m0/s1
InChIKeyZOYVRMKYKVVXSB-OICLDJBXSA-N
XLogP4.76
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.78
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate with MolForge

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Related Compounds

[(1R,3R,6S,8S,9S,11S,12S,14R,15R,16R)-9-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 99568116
(1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 166868713
[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 164996879
[(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 124900637
[(8R,9R,10S,11R,13S,14S,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 91184313
[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162232717
[(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59576682
[(3R,4S,5S,6S)-4-hydroxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
CID 124901650
[(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2R)-2-(chloroamino)-3-methylbutanoate
CID 89012830
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028
[3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate
CID 163068409
[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,6S,8R,9R,10S,13R,14S,16S,17R)-16-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
CID 162959238

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The IUPAC name of [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 23265694) is [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.
What is the SMILES notation for [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The canonical SMILES for [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@H]1CC2[C@]3(C)C[C@H](O)[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@@]3(C)C[C@@H](OC(C)=O)[C@]23C[C@@]32CCC(=O)C(C)(C)C12.
What is the InChIKey of [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is ZOYVRMKYKVVXSB-OICLDJBXSA-N. The full InChI is InChI=1S/C34H52O8/c1-18(35)40-21-14-22-30(7)15-20(37)26(32(9)12-11-24(42-32)29(5,6)39)31(30,8)16-25(41-19(2)36)34(22)17-33(34)13-10-23(38)28(3,4)27(21)33/h20-22,24-27,37,39H,10-17H2,1-9H3/t20-,21-,22?,24+,25+,26-,27?,30-,31+,32-,33+,34-/m0/s1.
What are the key properties of [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
[(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 588.78 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,9S,12S,14S,15R,16R,18R)-18-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 23265694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).