[(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H26O4 — CID 58709742

IUPAC[(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(C)=O)C=CC12
InChIInChI=1S/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7-9,12,18-21H,4,6,10-11H2,1-3H3/t18?,19?,20?,21?,22-/m0/s1
InChIKeyORFGIQUKBMVXDG-BLJKDTPWSA-N
MW354.45 g/mol
LogP4.18
Rot. Bonds2

About [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate

[(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 58709742) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID58709742
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(C)=O)C=CC12
InChIInChI=1S/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7-9,12,18-21H,4,6,10-11H2,1-3H3/t18?,19?,20?,21?,22-/m0/s1
InChIKeyORFGIQUKBMVXDG-BLJKDTPWSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-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 [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 58709742) is [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(C)=O)C=CC12.
What is the InChIKey of [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is ORFGIQUKBMVXDG-BLJKDTPWSA-N. The full InChI is InChI=1S/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7-9,12,18-21H,4,6,10-11H2,1-3H3/t18?,19?,20?,21?,22-/m0/s1.
What are the key properties of [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 354.45 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 58709742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).