methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate

C22H30O4 — CID 68648409

IUPACmethyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate
SMILESCOC(=O)O[C@H]1CC=C2[C@H]3[C@H]([C@@H](C)C[C@@]21C)[C@H]1CCC(=O)C=C1C[C@H]3C
InChIInChI=1S/C22H30O4/c1-12-9-14-10-15(23)5-6-16(14)19-13(2)11-22(3)17(20(12)19)7-8-18(22)26-21(24)25-4/h7,10,12-13,16,18-20H,5-6,8-9,11H2,1-4H3/t12-,13+,16+,18+,19-,20+,22+/m1/s1
InChIKeyQUFVWAYHVBFFRM-XHYWVQGJSA-N
MW358.48 g/mol
LogP4.69
Rot. Bonds1

About methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate

methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate (PubChem CID 68648409) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate.

Molecular Properties

Compound Namemethyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate
PubChem CID68648409
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate
SMILESCOC(=O)O[C@H]1CC=C2[C@H]3[C@H]([C@@H](C)C[C@@]21C)[C@H]1CCC(=O)C=C1C[C@H]3C
InChIInChI=1S/C22H30O4/c1-12-9-14-10-15(23)5-6-16(14)19-13(2)11-22(3)17(20(12)19)7-8-18(22)26-21(24)25-4/h7,10,12-13,16,18-20H,5-6,8-9,11H2,1-4H3/t12-,13+,16+,18+,19-,20+,22+/m1/s1
InChIKeyQUFVWAYHVBFFRM-XHYWVQGJSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate 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 methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate?
The IUPAC name of methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate (CID 68648409) is methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate.
What is the SMILES notation for methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate?
The canonical SMILES for methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate is COC(=O)O[C@H]1CC=C2[C@H]3[C@H]([C@@H](C)C[C@@]21C)[C@H]1CCC(=O)C=C1C[C@H]3C.
What is the InChIKey of methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate?
The InChIKey is QUFVWAYHVBFFRM-XHYWVQGJSA-N. The full InChI is InChI=1S/C22H30O4/c1-12-9-14-10-15(23)5-6-16(14)19-13(2)11-22(3)17(20(12)19)7-8-18(22)26-21(24)25-4/h7,10,12-13,16,18-20H,5-6,8-9,11H2,1-4H3/t12-,13+,16+,18+,19-,20+,22+/m1/s1.
What are the key properties of methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate?
methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate has a molecular weight of 358.48 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(7R,8R,9R,10R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate is sourced from PubChem (CID 68648409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).