1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

C23H36O3 — CID 156609893

IUPAC1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OC(C)C1CCC2C3CC[C@@H]4CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C23H36O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16,18-21H,5-13H2,1-4H3/t14?,16-,18?,19?,20?,21?,22?,23?/m1/s1
InChIKeyOCALFWPYWJWRRG-SSWRWXOCSA-N
MW360.54 g/mol
LogP5.17
Rot. Bonds2

About 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (PubChem CID 156609893) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.

Molecular Properties

Compound Name1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
PubChem CID156609893
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OC(C)C1CCC2C3CC[C@@H]4CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C23H36O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16,18-21H,5-13H2,1-4H3/t14?,16-,18?,19?,20?,21?,22?,23?/m1/s1
InChIKeyOCALFWPYWJWRRG-SSWRWXOCSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The IUPAC name of 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (CID 156609893) is 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.
What is the SMILES notation for 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The canonical SMILES for 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is CC(=O)OC(C)C1CCC2C3CC[C@@H]4CC(=O)CCC4(C)C3CCC12C.
What is the InChIKey of 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The InChIKey is OCALFWPYWJWRRG-SSWRWXOCSA-N. The full InChI is InChI=1S/C23H36O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16,18-21H,5-13H2,1-4H3/t14?,16-,18?,19?,20?,21?,22?,23?/m1/s1.
What are the key properties of 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate has a molecular weight of 360.54 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is sourced from PubChem (CID 156609893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).