[(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

C34H54O6 — CID 10602931

IUPAC[(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC(=O)C(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]([C@]3(C)CC[C@@H](C(C)(C)OC(C)=O)O3)CC[C@]21C
InChIInChI=1S/C34H54O6/c1-21(35)38-20-34-19-14-27(37)29(3,4)25(34)13-17-32(8)26(34)11-10-23-24(12-16-31(23,32)7)33(9)18-15-28(40-33)30(5,6)39-22(2)36/h23-26,28H,10-20H2,1-9H3/t23-,24+,25+,26+,28+,31-,32-,33+,34-/m1/s1
InChIKeyRTOLYRZHBJDCAD-BWOMOSHUSA-N
MW558.80 g/mol
LogP7.06
Rot. Bonds5

About [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

[(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 10602931) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID10602931
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name[(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC(=O)C(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]([C@]3(C)CC[C@@H](C(C)(C)OC(C)=O)O3)CC[C@]21C
InChIInChI=1S/C34H54O6/c1-21(35)38-20-34-19-14-27(37)29(3,4)25(34)13-17-32(8)26(34)11-10-23-24(12-16-31(23,32)7)33(9)18-15-28(40-33)30(5,6)39-22(2)36/h23-26,28H,10-20H2,1-9H3/t23-,24+,25+,26+,28+,31-,32-,33+,34-/m1/s1
InChIKeyRTOLYRZHBJDCAD-BWOMOSHUSA-N
XLogP7.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

[(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 10601963
(5S,8S,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154827894
[(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
(5S,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522756
(5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124928693
(5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522754
(8R,9S,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90470337
(5R,8R,9R,10R,13R,14R,17S)-12-hydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790186
[(14R)-17-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 138756202
[(1S,3aS,5aR,5bS,7aR,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11908322
(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162877162
(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162854913

Frequently Asked Questions

What is the IUPAC name of [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (CID 10602931) is [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@]12CCC(=O)C(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]([C@]3(C)CC[C@@H](C(C)(C)OC(C)=O)O3)CC[C@]21C.
What is the InChIKey of [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is RTOLYRZHBJDCAD-BWOMOSHUSA-N. The full InChI is InChI=1S/C34H54O6/c1-21(35)38-20-34-19-14-27(37)29(3,4)25(34)13-17-32(8)26(34)11-10-23-24(12-16-31(23,32)7)33(9)18-15-28(40-33)30(5,6)39-22(2)36/h23-26,28H,10-20H2,1-9H3/t23-,24+,25+,26+,28+,31-,32-,33+,34-/m1/s1.
What are the key properties of [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
[(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 558.80 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 10602931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).