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

C28H38O5 — CID 52952011

IUPAC[(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-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)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@@]21C
InChIInChI=1S/C28H38O5/c1-16(29)33-23-14-21-25(2,3)22(30)10-12-27(21,5)20-9-11-26(4)18(17-13-24(31)32-15-17)7-8-19(26)28(20,23)6/h8,10,12,17-18,20-21,23H,7,9,11,13-15H2,1-6H3/t17-,18+,20-,21+,23-,26+,27-,28+/m1/s1
InChIKeyLXNMRBHGHQWYSQ-PLNCUQKMSA-N
MW454.61 g/mol
LogP5.04
Rot. Bonds2

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

[(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 52952011) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID52952011
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name[(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-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)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@@]21C
InChIInChI=1S/C28H38O5/c1-16(29)33-23-14-21-25(2,3)22(30)10-12-27(21,5)20-9-11-26(4)18(17-13-24(31)32-15-17)7-8-19(26)28(20,23)6/h8,10,12,17-18,20-21,23H,7,9,11,13-15H2,1-6H3/t17-,18+,20-,21+,23-,26+,27-,28+/m1/s1
InChIKeyLXNMRBHGHQWYSQ-PLNCUQKMSA-N
XLogP5.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 52952011) is [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-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)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@@]21C.
What is the InChIKey of [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is LXNMRBHGHQWYSQ-PLNCUQKMSA-N. The full InChI is InChI=1S/C28H38O5/c1-16(29)33-23-14-21-25(2,3)22(30)10-12-27(21,5)20-9-11-26(4)18(17-13-24(31)32-15-17)7-8-19(26)28(20,23)6/h8,10,12,17-18,20-21,23H,7,9,11,13-15H2,1-6H3/t17-,18+,20-,21+,23-,26+,27-,28+/m1/s1.
What are the key properties of [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 454.61 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 52952011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).