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

C33H48O7 — CID 102196213

IUPAC[(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCO[C@@H]1O[C@H](C2OC2(C)C)C[C@@H]1[C@H]1CC=C2[C@@]3(C)[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O
InChIInChI=1S/C33H48O7/c1-17(34)38-25-15-23-29(2,3)24(36)12-13-31(23,6)26-20(35)16-32(7)19(10-11-22(32)33(25,26)8)18-14-21(39-28(18)37-9)27-30(4,5)40-27/h11-13,18-21,23,25-28,35H,10,14-16H2,1-9H3/t18-,19-,20-,21+,23+,25-,26-,27?,28-,31+,32-,33-/m1/s1
InChIKeyHMQUPTWBYAHHSX-BDCMTKSPSA-N
MW556.74 g/mol
LogP5.00
Rot. Bonds4

About [(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 102196213) has the molecular formula C33H48O7 and a molecular weight of 556.74 g/mol. Its IUPAC name is [(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID102196213
Molecular FormulaC33H48O7
Molecular Weight556.74 g/mol
Exact Mass556.34
IUPAC Name[(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCO[C@@H]1O[C@H](C2OC2(C)C)C[C@@H]1[C@H]1CC=C2[C@@]3(C)[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O
InChIInChI=1S/C33H48O7/c1-17(34)38-25-15-23-29(2,3)24(36)12-13-31(23,6)26-20(35)16-32(7)19(10-11-22(32)33(25,26)8)18-14-21(39-28(18)37-9)27-30(4,5)40-27/h11-13,18-21,23,25-28,35H,10,14-16H2,1-9H3/t18-,19-,20-,21+,23+,25-,26-,27?,28-,31+,32-,33-/m1/s1
InChIKeyHMQUPTWBYAHHSX-BDCMTKSPSA-N
XLogP5.00
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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

[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-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 162902350
[11-acetyloxy-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] acetate
CID 162952807
[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
[17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-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 85219341
[(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-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 162931159
[(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
[7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate
CID 78106013
[(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
[(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 52918238
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
[(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
[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 162848880

Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 102196213) is [(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is CO[C@@H]1O[C@H](C2OC2(C)C)C[C@@H]1[C@H]1CC=C2[C@@]3(C)[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O.
What is the InChIKey of [(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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 HMQUPTWBYAHHSX-BDCMTKSPSA-N. The full InChI is InChI=1S/C33H48O7/c1-17(34)38-25-15-23-29(2,3)24(36)12-13-31(23,6)26-20(35)16-32(7)19(10-11-22(32)33(25,26)8)18-14-21(39-28(18)37-9)27-30(4,5)40-27/h11-13,18-21,23,25-28,35H,10,14-16H2,1-9H3/t18-,19-,20-,21+,23+,25-,26-,27?,28-,31+,32-,33-/m1/s1.
What are the key properties of [(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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 556.74 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-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 102196213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).