[(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

C32H52O5 — CID 10601963

IUPAC[(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
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)O)O3)CC[C@]21C
InChIInChI=1S/C32H52O5/c1-20(33)36-19-32-18-13-25(34)27(2,3)23(32)12-16-30(7)24(32)10-9-21-22(11-15-29(21,30)6)31(8)17-14-26(37-31)28(4,5)35/h21-24,26,35H,9-19H2,1-8H3/t21-,22+,23+,24+,26+,29-,30-,31+,32-/m1/s1
InChIKeyRZTSTNLURXTLCY-WDSPPVEYSA-N
MW516.76 g/mol
LogP6.49
Rot. Bonds4

About [(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

[(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 (PubChem CID 10601963) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10601963
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name[(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
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)O)O3)CC[C@]21C
InChIInChI=1S/C32H52O5/c1-20(33)36-19-32-18-13-25(34)27(2,3)23(32)12-16-30(7)24(32)10-9-21-22(11-15-29(21,30)6)31(8)17-14-26(37-31)28(4,5)35/h21-24,26,35H,9-19H2,1-8H3/t21-,22+,23+,24+,26+,29-,30-,31+,32-/m1/s1
InChIKeyRZTSTNLURXTLCY-WDSPPVEYSA-N
XLogP6.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
(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
[(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
(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
(3R,8R,10R,14R,17S)-17-[(2R,5S)-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 58590937
(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
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-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 101280170
3-O-[(3R,5R,8R,9R,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-yl] 1-O-propyl propanedioate
CID 46886083

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)O)O3)CC[C@]21C.
What is the InChIKey of [(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?
The InChIKey is RZTSTNLURXTLCY-WDSPPVEYSA-N. The full InChI is InChI=1S/C32H52O5/c1-20(33)36-19-32-18-13-25(34)27(2,3)23(32)12-16-30(7)24(32)10-9-21-22(11-15-29(21,30)6)31(8)17-14-26(37-31)28(4,5)35/h21-24,26,35H,9-19H2,1-8H3/t21-,22+,23+,24+,26+,29-,30-,31+,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 516.76 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10601963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).