(5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C22H30O3 — CID 139903131

IUPAC(5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H30O3/c1-13-10-18-16-5-4-14-11-15(24)6-8-21(14,2)17(16)7-9-22(18,3)20(13)19(25)12-23/h6-8,13-14,16,18,20,23H,4-5,9-12H2,1-3H3/t13-,14-,16-,18+,20-,21+,22+/m1/s1
InChIKeyOQIKQTRUHJEJFQ-YPBMIHFYSA-N
MW342.48 g/mol
LogP3.72
Rot. Bonds2

About (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 139903131) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID139903131
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H30O3/c1-13-10-18-16-5-4-14-11-15(24)6-8-21(14,2)17(16)7-9-22(18,3)20(13)19(25)12-23/h6-8,13-14,16,18,20,23H,4-5,9-12H2,1-3H3/t13-,14-,16-,18+,20-,21+,22+/m1/s1
InChIKeyOQIKQTRUHJEJFQ-YPBMIHFYSA-N
XLogP3.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 139903131) is (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO.
What is the InChIKey of (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OQIKQTRUHJEJFQ-YPBMIHFYSA-N. The full InChI is InChI=1S/C22H30O3/c1-13-10-18-16-5-4-14-11-15(24)6-8-21(14,2)17(16)7-9-22(18,3)20(13)19(25)12-23/h6-8,13-14,16,18,20,23H,4-5,9-12H2,1-3H3/t13-,14-,16-,18+,20-,21+,22+/m1/s1.
What are the key properties of (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 342.48 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139903131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).