[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

C32H48O6 — CID 46237231

IUPAC[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC([C@@H](O)C(C)(C)O)C3)[C@@]21C
InChIInChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21?,23?,24+,26-,27-,30+,31-,32+/m1/s1
InChIKeyGYXZUMLIUNJOEV-TTZOFGAWSA-N
MW528.73 g/mol
LogP5.02
Rot. Bonds4

About [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 46237231) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID46237231
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC([C@@H](O)C(C)(C)O)C3)[C@@]21C
InChIInChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21?,23?,24+,26-,27-,30+,31-,32+/m1/s1
InChIKeyGYXZUMLIUNJOEV-TTZOFGAWSA-N
XLogP5.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

[17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163003553
7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162886329
[(5R,7R,8R,9R,10R,13R,17R)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 102196222
17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163042348
[1-acetyloxy-17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 75254556
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 101437872
[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S)-5-hydroxyhexan-2-yl]-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
CID 102316535
[(3R,5S,7R,8R,9S,10S,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 162883752
[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 162880289
[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate
CID 71726327
[(5S,7R,8R,9R,10R,13R,17R)-17-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162904585
[(1R,3bR,4R,5aR,10aR,10bR,12aS)-1-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
CID 177381307

Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 46237231) is [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC([C@@H](O)C(C)(C)O)C3)[C@@]21C.
What is the InChIKey of [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is GYXZUMLIUNJOEV-TTZOFGAWSA-N. The full InChI is InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21?,23?,24+,26-,27-,30+,31-,32+/m1/s1.
What are the key properties of [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 528.73 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 46237231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).