dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate

C28H44O5 — CID 166647710

IUPACdimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate
SMILESCC[C@@H]1CC2C3CCC(CCC(C(=O)OC)C(=O)OC)C3(C)CCC2C2(C)CCC(=O)CC12
InChIInChI=1S/C28H44O5/c1-6-17-15-21-22-10-8-18(7-9-20(25(30)32-4)26(31)33-5)27(22,2)14-12-23(21)28(3)13-11-19(29)16-24(17)28/h17-18,20-24H,6-16H2,1-5H3/t17-,18?,21?,22?,23?,24?,27?,28?/m1/s1
InChIKeyADVFYCDCQBMHAN-KWGYRZIVSA-N
MW460.66 g/mol
LogP5.59
Rot. Bonds6

About dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate

dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate (PubChem CID 166647710) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate
PubChem CID166647710
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Namedimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate
SMILESCC[C@@H]1CC2C3CCC(CCC(C(=O)OC)C(=O)OC)C3(C)CCC2C2(C)CCC(=O)CC12
InChIInChI=1S/C28H44O5/c1-6-17-15-21-22-10-8-18(7-9-20(25(30)32-4)26(31)33-5)27(22,2)14-12-23(21)28(3)13-11-19(29)16-24(17)28/h17-18,20-24H,6-16H2,1-5H3/t17-,18?,21?,22?,23?,24?,27?,28?/m1/s1
InChIKeyADVFYCDCQBMHAN-KWGYRZIVSA-N
XLogP5.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate?
The IUPAC name of dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate (CID 166647710) is dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate?
The canonical SMILES for dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate is CC[C@@H]1CC2C3CCC(CCC(C(=O)OC)C(=O)OC)C3(C)CCC2C2(C)CCC(=O)CC12.
What is the InChIKey of dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate?
The InChIKey is ADVFYCDCQBMHAN-KWGYRZIVSA-N. The full InChI is InChI=1S/C28H44O5/c1-6-17-15-21-22-10-8-18(7-9-20(25(30)32-4)26(31)33-5)27(22,2)14-12-23(21)28(3)13-11-19(29)16-24(17)28/h17-18,20-24H,6-16H2,1-5H3/t17-,18?,21?,22?,23?,24?,27?,28?/m1/s1.
What are the key properties of dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate?
dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate has a molecular weight of 460.66 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[(6R)-6-ethyl-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]propanedioate is sourced from PubChem (CID 166647710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).