(10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C22H30O3 — CID 68658210

IUPAC(10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCOCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H30O3/c1-21-10-8-15(23)12-14(21)4-5-16-17-6-7-19(20(24)13-25-3)22(17,2)11-9-18(16)21/h9,12,16-17,19H,4-8,10-11,13H2,1-3H3/t16?,17?,19-,21+,22+/m1/s1
InChIKeyDZGPRJJYNKCIKJ-RFUWLZLPSA-N
MW342.48 g/mol
LogP4.27
Rot. Bonds3

About (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 68658210) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID68658210
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCOCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H30O3/c1-21-10-8-15(23)12-14(21)4-5-16-17-6-7-19(20(24)13-25-3)22(17,2)11-9-18(16)21/h9,12,16-17,19H,4-8,10-11,13H2,1-3H3/t16?,17?,19-,21+,22+/m1/s1
InChIKeyDZGPRJJYNKCIKJ-RFUWLZLPSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 68658210) is (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is COCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DZGPRJJYNKCIKJ-RFUWLZLPSA-N. The full InChI is InChI=1S/C22H30O3/c1-21-10-8-15(23)12-14(21)4-5-16-17-6-7-19(20(24)13-25-3)22(17,2)11-9-18(16)21/h9,12,16-17,19H,4-8,10-11,13H2,1-3H3/t16?,17?,19-,21+,22+/m1/s1.
What are the key properties of (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 342.48 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 68658210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).