[(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate

C21H30O3 — CID 23645013

IUPAC[(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@]2(C)C1=CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C21H30O3/c1-13(22)24-18-5-4-11-20(2)16-10-12-21(3)15(8-9-19(21)23)14(16)6-7-17(18)20/h7,14-16,18H,4-6,8-12H2,1-3H3/t14?,15?,16?,18-,20+,21-/m0/s1
InChIKeyWJINZNWBMZDWPK-QAEAJLDISA-N
MW330.47 g/mol
LogP4.45
Rot. Bonds1

About [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate

[(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 23645013) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate
PubChem CID23645013
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@]2(C)C1=CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C21H30O3/c1-13(22)24-18-5-4-11-20(2)16-10-12-21(3)15(8-9-19(21)23)14(16)6-7-17(18)20/h7,14-16,18H,4-6,8-12H2,1-3H3/t14?,15?,16?,18-,20+,21-/m0/s1
InChIKeyWJINZNWBMZDWPK-QAEAJLDISA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate?
The IUPAC name of [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate (CID 23645013) is [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate.
What is the SMILES notation for [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate?
The canonical SMILES for [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate is CC(=O)O[C@H]1CCC[C@@]2(C)C1=CCC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate?
The InChIKey is WJINZNWBMZDWPK-QAEAJLDISA-N. The full InChI is InChI=1S/C21H30O3/c1-13(22)24-18-5-4-11-20(2)16-10-12-21(3)15(8-9-19(21)23)14(16)6-7-17(18)20/h7,14-16,18H,4-6,8-12H2,1-3H3/t14?,15?,16?,18-,20+,21-/m0/s1.
What are the key properties of [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate?
[(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 330.47 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 23645013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).